LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 0 0) to (4.96044 2.86391 135.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61392 5.72782 7.01512 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -414.67824 -414.67824 1832.298 632.44039 632.44039 4232.0133 -414.67824 0 21 -415.02004 -415.02004 -20.067074 33.541932 33.541932 -127.28509 -415.02004 0 Loop time of 0.0446811 on 1 procs for 21 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.67823677 -415.020044122 -415.020044122 Force two-norm initial, final = 5.63251 0.324284 Force max component initial, final = 5.0893 0.152793 Final line search alpha, max atom move = 6.24163e-08 9.53674e-09 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027771 | 0.027771 | 0.027771 | 0.0 | 62.15 Neigh | 0.012055 | 0.012055 | 0.012055 | 0.0 | 26.98 Comm | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003128 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15518 ave 15518 max 15518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15518 Ave neighs/atom = 133.776 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -415.06239 -415.06239 -936.87359 -658.84829 -634.69257 -1517.0799 -415.06239 0 51 -415.24385 -415.24385 44.989836 37.631792 34.82755 62.510166 -415.24385 0 Loop time of 0.0591269 on 1 procs for 30 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062390607 -415.243851148 -415.243851148 Force two-norm initial, final = 2.39459 0.18577 Force max component initial, final = 1.83091 0.0754876 Final line search alpha, max atom move = 2.5267e-07 1.90735e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035901 | 0.035901 | 0.035901 | 0.0 | 60.72 Neigh | 0.01736 | 0.01736 | 0.01736 | 0.0 | 29.36 Comm | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003561 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 44 Dangerous builds = 37 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -415.24385 -415.24385 44.989836 37.631792 34.82755 62.510166 -415.24385 0 52 -415.24385 -415.24385 44.989836 37.631792 34.82755 62.510166 -415.24385 0 Loop time of 0.0208271 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.243851148 -415.243851148 -415.243851148 Force two-norm initial, final = 0.184736 0.184736 Force max component initial, final = 0.0752394 0.0752394 Final line search alpha, max atom move = 2.53504e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017246 | 0.017246 | 0.017246 | 0.0 | 82.81 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 5.25 Comm | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001862 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -415.2362 -415.2362 135.2214 117.52786 114.78117 173.35515 -415.2362 0 53 -415.2362 -415.2362 135.2214 117.52786 114.78117 173.35515 -415.2362 0 Loop time of 0.0187328 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.23620265 -415.23620265 -415.23620265 Force two-norm initial, final = 0.329162 0.329162 Force max component initial, final = 0.208656 0.208656 Final line search alpha, max atom move = 9.14111e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016176 | 0.016176 | 0.016176 | 0.0 | 86.35 Neigh | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 3.79 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001314 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -415.21636 -415.21636 358.09975 349.98305 264.89677 459.41944 -415.21636 0 54 -415.21636 -415.21636 358.09975 349.98305 264.89677 459.41944 -415.21636 0 Loop time of 0.017596 on 1 procs for 1 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.216355078 -415.216355078 -415.216355078 Force two-norm initial, final = 0.788773 0.788773 Force max component initial, final = 0.552973 0.552973 Final line search alpha, max atom move = 1.72463e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01499 | 0.01499 | 0.01499 | 0.0 | 85.19 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 4.13 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.00137 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -415.18969 -415.18969 623.34058 582.02595 449.15699 838.83881 -415.18969 0 69 -415.18982 -415.18982 294.53687 258.84105 139.60051 485.16906 -415.18982 0 Loop time of 0.0518758 on 1 procs for 15 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189692288 -415.189822412 -415.189822412 Force two-norm initial, final = 1.3679 0.731507 Force max component initial, final = 1.00966 0.584103 Final line search alpha, max atom move = 1.63272e-08 9.53674e-09 Iterations, force evaluations = 15 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034492 | 0.034492 | 0.034492 | 0.0 | 66.49 Neigh | 0.01184 | 0.01184 | 0.01184 | 0.0 | 22.82 Comm | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003607 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -415.16099 -415.16099 534.68165 392.60465 322.20424 889.23605 -415.16099 0 71 -415.16113 -415.16113 212.36243 89.638647 24.386846 523.06181 -415.16113 0 Loop time of 0.0197949 on 1 procs for 2 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160989931 -415.161133605 -415.161133605 Force two-norm initial, final = 1.27934 0.724754 Force max component initial, final = 1.07078 0.629968 Final line search alpha, max atom move = 1.51385e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016014 | 0.016014 | 0.016014 | 0.0 | 80.90 Neigh | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 8.43 Comm | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001484 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -415.13334 -415.13334 412.9955 125.91809 185.63816 927.43026 -415.13334 0 72 -415.13334 -415.13334 412.9955 125.91809 185.63816 927.43026 -415.13334 0 Loop time of 0.0181241 on 1 procs for 1 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133337533 -415.133337533 -415.133337533 Force two-norm initial, final = 1.22201 1.22201 Force max component initial, final = 1.11725 1.11725 Final line search alpha, max atom move = 4.26796e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01542 | 0.01542 | 0.01542 | 0.0 | 85.08 Neigh | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 4.11 Comm | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Other | | 0.001431 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -415.10875 -415.10875 581.86247 109.73739 313.54997 1322.3 -415.10875 0 100 -415.1483 -415.1483 -881.9535 -776.63721 -1103.2244 -765.99894 -415.1483 0 108 -415.15108 -415.15108 26.061641 74.978309 -138.20218 141.40879 -415.15108 0 Loop time of 0.0597029 on 1 procs for 36 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108751698 -415.1510798 -415.1510798 Force two-norm initial, final = 1.71119 0.261526 Force max component initial, final = 1.59293 0.170227 Final line search alpha, max atom move = 1.12048e-07 1.90735e-08 Iterations, force evaluations = 36 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042787 | 0.042787 | 0.042787 | 0.0 | 71.67 Neigh | 0.010627 | 0.010627 | 0.010627 | 0.0 | 17.80 Comm | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 3.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.004222 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 -415.14258 -415.14258 160.52288 80.693461 -51.157767 452.03295 -415.14258 0 112 -415.1427 -415.1427 52.714514 44.606739 17.157102 96.379702 -415.1427 0 Loop time of 0.0269029 on 1 procs for 4 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142584182 -415.142700491 -415.142700491 Force two-norm initial, final = 0.562514 0.150827 Force max component initial, final = 0.545164 0.116193 Final line search alpha, max atom move = 3.28306e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020885 | 0.020885 | 0.020885 | 0.0 | 77.63 Neigh | 0.0028663 | 0.0028663 | 0.0028663 | 0.0 | 10.65 Comm | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002213 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 -415.13876 -415.13876 160.14336 58.169786 62.855723 359.40458 -415.13876 0 121 -415.1404 -415.1404 107.63994 74.604531 62.932571 185.38271 -415.1404 0 Loop time of 0.0270689 on 1 procs for 9 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13876437 -415.140397512 -415.140397512 Force two-norm initial, final = 0.457543 0.269916 Force max component initial, final = 0.43352 0.223575 Final line search alpha, max atom move = 1.24739e-07 2.78886e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019341 | 0.019341 | 0.019341 | 0.0 | 71.45 Neigh | 0.0050285 | 0.0050285 | 0.0050285 | 0.0 | 18.58 Comm | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001766 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 -415.14194 -415.14194 182.6531 104.97227 65.680448 377.3066 -415.14194 0 124 -415.14201 -415.14201 57.695634 61.983319 64.521804 46.581777 -415.14201 0 Loop time of 0.0187368 on 1 procs for 3 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141939476 -415.142014336 -415.142014336 Force two-norm initial, final = 0.489518 0.157277 Force max component initial, final = 0.455178 0.0778664 Final line search alpha, max atom move = 3.29825e-07 2.56823e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014731 | 0.014731 | 0.014731 | 0.0 | 78.62 Neigh | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 11.37 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.17 Other | | 0.001264 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 -415.14788 -415.14788 100.6376 100.61176 25.091825 176.20921 -415.14788 0 125 -415.14788 -415.14788 100.6376 100.61176 25.091825 176.20921 -415.14788 0 Loop time of 0.0158939 on 1 procs for 1 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147881001 -415.147881001 -415.147881001 Force two-norm initial, final = 0.270368 0.270368 Force max component initial, final = 0.212615 0.212615 Final line search alpha, max atom move = 8.97092e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013559 | 0.013559 | 0.013559 | 0.0 | 85.31 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.64 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.13 Other | | 0.001117 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 -415.15719 -415.15719 102.90317 124.18358 -52.511742 237.03769 -415.15719 0 126 -415.15719 -415.15719 102.90317 124.18358 -52.511742 237.03769 -415.15719 0 Loop time of 0.016068 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157187989 -415.157187989 -415.157187989 Force two-norm initial, final = 0.35192 0.35192 Force max component initial, final = 0.286011 0.286011 Final line search alpha, max atom move = 6.66881e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013468 | 0.013468 | 0.013468 | 0.0 | 83.82 Neigh | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 5.95 Comm | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001142 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 -415.16847 -415.16847 48.881487 92.290441 -164.35085 218.70487 -415.16847 0 129 -415.16855 -415.16855 73.167296 77.527137 52.53319 89.441562 -415.16855 0 Loop time of 0.0201609 on 1 procs for 3 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16847213 -415.168550314 -415.168550314 Force two-norm initial, final = 0.378345 0.213617 Force max component initial, final = 0.26389 0.107888 Final line search alpha, max atom move = 1.6411e-07 1.77056e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016334 | 0.016334 | 0.016334 | 0.0 | 81.02 Neigh | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 8.51 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001487 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129 -415.17989 -415.17989 -49.911452 -56.903531 -80.277681 -12.553142 -415.17989 0 162 -415.18592 -415.18592 10.758595 14.112626 -12.047748 30.210908 -415.18592 0 Loop time of 0.055892 on 1 procs for 33 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179887227 -415.185919618 -415.185919618 Force two-norm initial, final = 0.22078 0.0660667 Force max component initial, final = 0.0968616 0.0364493 Final line search alpha, max atom move = 2.48098e-06 9.04301e-08 Iterations, force evaluations = 33 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036406 | 0.036406 | 0.036406 | 0.0 | 65.14 Neigh | 0.014117 | 0.014117 | 0.014117 | 0.0 | 25.26 Comm | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003243 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -415.19617 -415.19617 -176.2894 -239.30286 -148.2046 -141.36075 -415.19617 0 180 -415.19764 -415.19764 2.5447529 -10.583797 6.5224073 11.695649 -415.19764 0 Loop time of 0.0329189 on 1 procs for 18 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196173005 -415.197641993 -415.197641993 Force two-norm initial, final = 0.39301 0.0457119 Force max component initial, final = 0.288706 0.0141069 Final line search alpha, max atom move = 5.40829e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024485 | 0.024485 | 0.024485 | 0.0 | 74.38 Neigh | 0.0051403 | 0.0051403 | 0.0051403 | 0.0 | 15.62 Comm | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002173 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -415.20617 -415.20617 -198.13359 -319.67943 -103.86027 -170.86109 -415.20617 0 190 -415.2068 -415.2068 11.314283 2.596567 15.805332 15.54095 -415.2068 0 Loop time of 0.0271981 on 1 procs for 10 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.206174421 -415.20680347 -415.20680347 Force two-norm initial, final = 0.459814 0.0420891 Force max component initial, final = 0.385578 0.0190567 Final line search alpha, max atom move = 4.88892e-06 9.31665e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022731 | 0.022731 | 0.022731 | 0.0 | 83.58 Neigh | 0.001442 | 0.001442 | 0.001442 | 0.0 | 5.30 Comm | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002238 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 -415.21185 -415.21185 -113.34513 -211.71842 -31.667658 -96.649322 -415.21185 0 200 -415.21227 -415.21227 16.725974 35.801074 6.913298 7.4635491 -415.21227 0 Loop time of 0.029758 on 1 procs for 10 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.211852898 -415.212271194 -415.212271194 Force two-norm initial, final = 0.287615 0.0557167 Force max component initial, final = 0.25529 0.0431745 Final line search alpha, max atom move = 3.27821e-06 1.41535e-07 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022837 | 0.022837 | 0.022837 | 0.0 | 76.74 Neigh | 0.0036359 | 0.0036359 | 0.0036359 | 0.0 | 12.22 Comm | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002328 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -415.21075 -415.21075 46.166639 56.395881 47.102543 35.001492 -415.21075 0 201 -415.21075 -415.21075 46.166639 56.395881 47.102543 35.001492 -415.21075 0 Loop time of 0.0128331 on 1 procs for 1 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210747299 -415.210747299 -415.210747299 Force two-norm initial, final = 0.105189 0.105189 Force max component initial, final = 0.0679908 0.0679908 Final line search alpha, max atom move = 1.12212e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011505 | 0.011505 | 0.011505 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.0009921 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -415.19946 -415.19946 228.80183 305.89915 167.87189 212.63445 -415.19946 0 228 -415.20067 -415.20067 22.971232 23.57911 23.083862 22.250724 -415.20067 0 Loop time of 0.0411661 on 1 procs for 27 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.199456347 -415.200673931 -415.200673931 Force two-norm initial, final = 0.501829 0.0550768 Force max component initial, final = 0.368791 0.0284277 Final line search alpha, max atom move = 1.94912e-06 5.54088e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033282 | 0.033282 | 0.033282 | 0.0 | 80.85 Neigh | 0.003505 | 0.003505 | 0.003505 | 0.0 | 8.51 Comm | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003163 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 7 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -415.17949 -415.17949 288.96071 372.24342 191.68106 302.95766 -415.17949 0 244 -415.1811 -415.1811 43.700866 63.520425 23.907319 43.674855 -415.1811 0 Loop time of 0.029881 on 1 procs for 16 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179492254 -415.181095325 -415.181095325 Force two-norm initial, final = 0.63493 0.102307 Force max component initial, final = 0.448896 0.0766089 Final line search alpha, max atom move = 7.4951e-07 5.74192e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025318 | 0.025318 | 0.025318 | 0.0 | 84.73 Neigh | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 5.08 Comm | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002197 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 -415.15076 -415.15076 317.55155 379.18078 200.29754 373.17635 -415.15076 0 287 -415.15441 -415.15441 -26.560505 -17.073 -13.810926 -48.79759 -415.15441 0 Loop time of 0.069591 on 1 procs for 43 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150762976 -415.154407229 -415.154407229 Force two-norm initial, final = 0.700613 0.0702921 Force max component initial, final = 0.457415 0.0588814 Final line search alpha, max atom move = 2.51848e-06 1.48292e-07 Iterations, force evaluations = 43 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04941 | 0.04941 | 0.04941 | 0.0 | 71.00 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 18.61 Comm | 0.0023375 | 0.0023375 | 0.0023375 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004826 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -415.11716 -415.11716 212.98008 191.10055 151.85156 295.98812 -415.11716 0 300 -415.11962 -415.11962 17.166654 15.460063 4.1067328 31.933167 -415.11962 0 314 -415.12026 -415.12026 10.298196 1.0426443 2.0275237 27.82442 -415.12026 0 Loop time of 0.0570579 on 1 procs for 27 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117156008 -415.120257903 -415.120257903 Force two-norm initial, final = 0.484045 0.0557832 Force max component initial, final = 0.357231 0.0335867 Final line search alpha, max atom move = 2.27156e-06 7.62939e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036845 | 0.036845 | 0.036845 | 0.0 | 64.57 Neigh | 0.014706 | 0.014706 | 0.014706 | 0.0 | 25.77 Comm | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.003442 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314 -415.07625 -415.07625 201.40157 82.552591 150.09282 371.55928 -415.07625 0 358 -415.08214 -415.08214 29.918578 12.632509 55.622154 21.501072 -415.08214 0 Loop time of 0.067816 on 1 procs for 44 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.076254515 -415.082140836 -415.082140836 Force two-norm initial, final = 0.519856 0.0792682 Force max component initial, final = 0.448577 0.067166 Final line search alpha, max atom move = 1.75416e-06 1.1782e-07 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04727 | 0.04727 | 0.04727 | 0.0 | 69.70 Neigh | 0.013956 | 0.013956 | 0.013956 | 0.0 | 20.58 Comm | 0.002281 | 0.002281 | 0.002281 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.00425 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358 -415.03454 -415.03454 177.47555 -19.246538 186.55887 365.11433 -415.03454 0 380 -415.03689 -415.03689 23.147801 20.644625 21.655425 27.143354 -415.03689 0 Loop time of 0.043098 on 1 procs for 22 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.034542507 -415.03688752 -415.03688752 Force two-norm initial, final = 0.512353 0.0654187 Force max component initial, final = 0.440924 0.0327751 Final line search alpha, max atom move = 1.3543e-06 4.43873e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03107 | 0.03107 | 0.03107 | 0.0 | 72.09 Neigh | 0.0077276 | 0.0077276 | 0.0077276 | 0.0 | 17.93 Comm | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002858 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -414.98553 -414.98553 137.16153 -89.689263 132.88138 368.29246 -414.98553 0 389 -414.98738 -414.98738 52.466952 -36.631543 48.847366 145.18503 -414.98738 0 Loop time of 0.0350311 on 1 procs for 9 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.985534599 -414.987380709 -414.987380709 Force two-norm initial, final = 0.500149 0.206341 Force max component initial, final = 0.444885 0.175361 Final line search alpha, max atom move = 2.14004e-07 3.7528e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025952 | 0.025952 | 0.025952 | 0.0 | 74.08 Neigh | 0.0047443 | 0.0047443 | 0.0047443 | 0.0 | 13.54 Comm | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.003217 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15484 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 133.483 Neighbor list builds = 9 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -414.93513 -414.93513 163.65581 -150.59547 141.81956 499.74333 -414.93513 0 400 -414.938 -414.938 78.796785 -15.222183 86.176208 165.43633 -414.938 0 401 -414.938 -414.938 78.796785 -15.222183 86.176208 165.43633 -414.938 0 Loop time of 0.0319941 on 1 procs for 12 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.935126191 -414.938004532 -414.938004532 Force two-norm initial, final = 0.663194 0.250346 Force max component initial, final = 0.603798 0.199819 Final line search alpha, max atom move = 1.80361e-07 3.60395e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023249 | 0.023249 | 0.023249 | 0.0 | 72.67 Neigh | 0.0055177 | 0.0055177 | 0.0055177 | 0.0 | 17.25 Comm | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 3.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002169 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -414.89095 -414.89095 232.19677 -33.19399 164.46949 565.31482 -414.89095 0 446 -414.89876 -414.89876 78.096963 68.361788 113.92916 51.999938 -414.89876 0 Loop time of 0.0745249 on 1 procs for 45 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89095201 -414.898759749 -414.898759749 Force two-norm initial, final = 0.720109 0.17774 Force max component initial, final = 0.683219 0.13777 Final line search alpha, max atom move = 1.85721e-07 2.55868e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051662 | 0.051662 | 0.051662 | 0.0 | 69.32 Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 20.68 Comm | 0.0025532 | 0.0025532 | 0.0025532 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004841 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 -414.86207 -414.86207 288.03017 176.87223 184.40988 502.80839 -414.86207 0 455 -414.86509 -414.86509 32.523669 95.987971 -57.486621 59.069656 -414.86509 0 Loop time of 0.033931 on 1 procs for 9 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862071706 -414.865092132 -414.865092132 Force two-norm initial, final = 0.698742 0.186859 Force max component initial, final = 0.607928 0.116132 Final line search alpha, max atom move = 3.25662e-07 3.78199e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023393 | 0.023393 | 0.023393 | 0.0 | 68.94 Neigh | 0.006593 | 0.006593 | 0.006593 | 0.0 | 19.43 Comm | 0.001652 | 0.001652 | 0.001652 | 0.0 | 4.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002266 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455 -414.84193 -414.84193 259.03014 269.53829 7.5525573 499.99958 -414.84193 0 476 -414.85137 -414.85137 61.005631 43.832511 108.93391 30.25047 -414.85137 0 Loop time of 0.0460911 on 1 procs for 21 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.841926283 -414.851371872 -414.851371872 Force two-norm initial, final = 0.702117 0.168909 Force max component initial, final = 0.604854 0.13192 Final line search alpha, max atom move = 2.30954e-07 3.04674e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02995 | 0.02995 | 0.02995 | 0.0 | 64.98 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 24.84 Comm | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.002995 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476 -414.84273 -414.84273 265.99842 214.45612 167.67558 415.86355 -414.84273 0 500 -414.84889 -414.84889 -398.90122 -515.27805 -660.79833 -20.627281 -414.84889 0 534 -414.85531 -414.85531 45.690896 -5.5009345 92.728468 49.845153 -414.85531 0 Loop time of 0.0995882 on 1 procs for 58 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.842732548 -414.855306196 -414.855306196 Force two-norm initial, final = 0.62129 0.142439 Force max component initial, final = 0.503337 0.112311 Final line search alpha, max atom move = 5.66762e-07 6.36534e-08 Iterations, force evaluations = 58 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061383 | 0.061383 | 0.061383 | 0.0 | 61.64 Neigh | 0.028619 | 0.028619 | 0.028619 | 0.0 | 28.74 Comm | 0.003736 | 0.003736 | 0.003736 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.07 Other | | 0.005762 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 71 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534 -414.85785 -414.85785 196.13043 124.20084 136.4878 327.70264 -414.85785 0 556 -414.86071 -414.86071 48.515812 58.700016 63.832366 23.015054 -414.86071 0 Loop time of 0.05604 on 1 procs for 22 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857847781 -414.860711774 -414.860711774 Force two-norm initial, final = 0.468737 0.123853 Force max component initial, final = 0.396828 0.0773241 Final line search alpha, max atom move = 5.37379e-07 4.15523e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034019 | 0.034019 | 0.034019 | 0.0 | 60.71 Neigh | 0.016305 | 0.016305 | 0.016305 | 0.0 | 29.10 Comm | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.07 Other | | 0.003396 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 38 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556 -414.86674 -414.86674 146.35561 148.5873 90.19211 200.28741 -414.86674 0 562 -414.86682 -414.86682 47.670629 52.979578 20.512425 69.519886 -414.86682 0 Loop time of 0.0248249 on 1 procs for 6 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866735287 -414.866817435 -414.866817435 Force two-norm initial, final = 0.330464 0.132622 Force max component initial, final = 0.242606 0.0842102 Final line search alpha, max atom move = 4.52997e-07 3.8147e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018952 | 0.018952 | 0.018952 | 0.0 | 76.34 Neigh | 0.0033472 | 0.0033472 | 0.0033472 | 0.0 | 13.48 Comm | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001702 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562 -414.8713 -414.8713 101.08564 107.46876 32.247326 163.54084 -414.8713 0 563 -414.8713 -414.8713 101.08564 107.46876 32.247326 163.54084 -414.8713 0 Loop time of 0.0181251 on 1 procs for 1 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871302564 -414.871302564 -414.871302564 Force two-norm initial, final = 0.25814 0.25814 Force max component initial, final = 0.198122 0.198122 Final line search alpha, max atom move = 9.62716e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015204 | 0.015204 | 0.015204 | 0.0 | 83.88 Neigh | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 5.46 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001413 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563 -414.87189 -414.87189 107.4396 118.79993 28.930617 174.58825 -414.87189 0 564 -414.87189 -414.87189 107.4396 118.79993 28.930617 174.58825 -414.87189 0 Loop time of 0.0152581 on 1 procs for 1 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871893497 -414.871893497 -414.871893497 Force two-norm initial, final = 0.275745 0.275745 Force max component initial, final = 0.211505 0.211505 Final line search alpha, max atom move = 9.01799e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012951 | 0.012951 | 0.012951 | 0.0 | 84.88 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.58 Comm | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001115 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564 -414.86822 -414.86822 66.839196 85.453027 10.691935 104.37263 -414.86822 0 568 -414.86822 -414.86822 49.966162 66.646139 -3.0698577 86.322203 -414.86822 0 Loop time of 0.0245552 on 1 procs for 4 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868217513 -414.868220368 -414.868220368 Force two-norm initial, final = 0.183363 0.155624 Force max component initial, final = 0.126442 0.104576 Final line search alpha, max atom move = 3.64777e-07 3.8147e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017746 | 0.017746 | 0.017746 | 0.0 | 72.27 Neigh | 0.0034537 | 0.0034537 | 0.0034537 | 0.0 | 14.07 Comm | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.002579 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568 -414.862 -414.862 -34.501237 -5.3552412 -35.767832 -62.380637 -414.862 0 576 -414.86307 -414.86307 36.611802 58.560148 19.313453 31.961806 -414.86307 0 Loop time of 0.0250051 on 1 procs for 8 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861996539 -414.863066946 -414.863066946 Force two-norm initial, final = 0.106525 0.132921 Force max component initial, final = 0.0755727 0.070939 Final line search alpha, max atom move = 6.6694e-07 4.73121e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018743 | 0.018743 | 0.018743 | 0.0 | 74.96 Neigh | 0.0036263 | 0.0036263 | 0.0036263 | 0.0 | 14.50 Comm | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001616 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576 -414.85669 -414.85669 -81.931294 -40.142237 -24.663991 -180.98765 -414.85669 0 600 -414.85924 -414.85924 90.608727 111.78539 78.809031 81.231763 -414.85924 0 Loop time of 0.051369 on 1 procs for 24 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856688732 -414.859244634 -414.859244634 Force two-norm initial, final = 0.252784 0.201833 Force max component initial, final = 0.219246 0.13538 Final line search alpha, max atom move = 2.41959e-07 3.27565e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033377 | 0.033377 | 0.033377 | 0.0 | 64.98 Neigh | 0.012741 | 0.012741 | 0.012741 | 0.0 | 24.80 Comm | 0.001905 | 0.001905 | 0.001905 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003311 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600 -414.85724 -414.85724 -69.520725 -22.246821 21.375611 -207.69097 -414.85724 0 609 -414.85833 -414.85833 42.097331 45.996758 42.340633 37.954603 -414.85833 0 Loop time of 0.0256469 on 1 procs for 9 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857243974 -414.85832844 -414.85832844 Force two-norm initial, final = 0.27096 0.105782 Force max component initial, final = 0.251515 0.0556897 Final line search alpha, max atom move = 9.84754e-07 5.48406e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018396 | 0.018396 | 0.018396 | 0.0 | 71.73 Neigh | 0.0047615 | 0.0047615 | 0.0047615 | 0.0 | 18.57 Comm | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.0016 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609 -414.86388 -414.86388 -152.48891 -118.4837 -24.943386 -314.03964 -414.86388 0 626 -414.8673 -414.8673 7.9682672 24.29935 -16.171414 15.776865 -414.8673 0 Loop time of 0.0357211 on 1 procs for 17 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863884439 -414.867297846 -414.867297846 Force two-norm initial, final = 0.426247 0.0655696 Force max component initial, final = 0.380214 0.0294103 Final line search alpha, max atom move = 2.59412e-06 7.62939e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024797 | 0.024797 | 0.024797 | 0.0 | 69.42 Neigh | 0.0073321 | 0.0073321 | 0.0073321 | 0.0 | 20.53 Comm | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.00226 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626 -414.88416 -414.88416 -205.30015 -140.88315 -92.820522 -382.19679 -414.88416 0 644 -414.888 -414.888 30.69696 12.226353 4.8814587 74.983068 -414.888 0 Loop time of 0.0387201 on 1 procs for 18 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884156973 -414.888000264 -414.888000264 Force two-norm initial, final = 0.523386 0.113185 Force max component initial, final = 0.462544 0.0907613 Final line search alpha, max atom move = 8.20405e-07 7.44611e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025244 | 0.025244 | 0.025244 | 0.0 | 65.20 Neigh | 0.0096111 | 0.0096111 | 0.0096111 | 0.0 | 24.82 Comm | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002324 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644 -414.91522 -414.91522 -162.05539 -81.820693 -79.94536 -324.40012 -414.91522 0 661 -414.9205 -414.9205 93.086696 125.44181 81.695623 72.122656 -414.9205 0 Loop time of 0.037739 on 1 procs for 17 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.915219204 -414.920496648 -414.920496648 Force two-norm initial, final = 0.447833 0.226448 Force max component initial, final = 0.3924 0.151655 Final line search alpha, max atom move = 1.26706e-07 1.92156e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025461 | 0.025461 | 0.025461 | 0.0 | 67.47 Neigh | 0.0086441 | 0.0086441 | 0.0086441 | 0.0 | 22.90 Comm | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002267 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 23 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661 -414.95478 -414.95478 -57.663487 142.30751 -15.855873 -299.44209 -414.95478 0 690 -414.96178 -414.96178 77.056932 84.386571 75.619852 71.164374 -414.96178 0 Loop time of 0.058907 on 1 procs for 29 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.954778677 -414.961777788 -414.961777788 Force two-norm initial, final = 0.442814 0.172155 Force max component initial, final = 0.362011 0.10194 Final line search alpha, max atom move = 3.74211e-07 3.8147e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04181 | 0.04181 | 0.04181 | 0.0 | 70.98 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 18.25 Comm | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004261 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690 -414.99833 -414.99833 -59.420922 149.33283 -40.122794 -287.4728 -414.99833 0 700 -415.00151 -415.00151 211.89513 197.44581 204.94142 233.29815 -415.00151 0 710 -415.00417 -415.00417 34.89925 49.358526 44.19392 11.145303 -415.00417 0 Loop time of 0.0428689 on 1 procs for 20 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.998330361 -415.004174851 -415.004174851 Force two-norm initial, final = 0.421052 0.107719 Force max component initial, final = 0.347394 0.0595995 Final line search alpha, max atom move = 6.40056e-07 3.8147e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030043 | 0.030043 | 0.030043 | 0.0 | 70.08 Neigh | 0.0083709 | 0.0083709 | 0.0083709 | 0.0 | 19.53 Comm | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 3.41 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.03 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.00294 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710 -415.03942 -415.03942 -128.78743 65.704815 -91.087693 -360.97942 -415.03942 0 741 -415.04799 -415.04799 32.670806 75.20192 8.3838591 14.426641 -415.04799 0 Loop time of 0.0577509 on 1 procs for 31 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039417808 -415.047987823 -415.047987823 Force two-norm initial, final = 0.476816 0.108204 Force max component initial, final = 0.436072 0.0907573 Final line search alpha, max atom move = 7.72144e-07 7.00777e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037127 | 0.037127 | 0.037127 | 0.0 | 64.29 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 25.87 Comm | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003618 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 33 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741 -415.08139 -415.08139 -184.03532 -14.588745 -145.39439 -392.12283 -415.08139 0 780 -415.0899 -415.0899 64.19905 65.69287 64.645189 62.25909 -415.0899 0 Loop time of 0.0799551 on 1 procs for 39 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.081386458 -415.089900467 -415.089900467 Force two-norm initial, final = 0.527325 0.153151 Force max component initial, final = 0.473452 0.0792302 Final line search alpha, max atom move = 3.97612e-07 3.15029e-08 Iterations, force evaluations = 39 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05137 | 0.05137 | 0.05137 | 0.0 | 64.25 Neigh | 0.020407 | 0.020407 | 0.020407 | 0.0 | 25.52 Comm | 0.0029352 | 0.0029352 | 0.0029352 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.09 Other | | 0.005171 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780 -415.12137 -415.12137 -212.40595 -150.85695 -103.11637 -383.24452 -415.12137 0 794 -415.12626 -415.12626 30.680554 42.554152 51.853154 -2.3656456 -415.12626 0 Loop time of 0.0333219 on 1 procs for 14 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121369065 -415.126261155 -415.126261155 Force two-norm initial, final = 0.53786 0.128814 Force max component initial, final = 0.462441 0.0625361 Final line search alpha, max atom move = 3.98626e-07 2.49285e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022789 | 0.022789 | 0.022789 | 0.0 | 68.39 Neigh | 0.0072994 | 0.0072994 | 0.0072994 | 0.0 | 21.91 Comm | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002002 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 19 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794 -415.15208 -415.15208 -291.01048 -290.58344 -128.28509 -454.16293 -415.15208 0 800 -415.15705 -415.15705 -259.77092 -243.37125 -331.3368 -204.60471 -415.15705 0 827 -415.16433 -415.16433 63.706656 -11.185871 146.04321 56.262631 -415.16433 0 Loop time of 0.072928 on 1 procs for 33 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.152081054 -415.164328786 -415.164328786 Force two-norm initial, final = 0.699556 0.208922 Force max component initial, final = 0.547752 0.176002 Final line search alpha, max atom move = 2.16742e-07 3.8147e-08 Iterations, force evaluations = 33 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054597 | 0.054597 | 0.054597 | 0.0 | 74.86 Neigh | 0.010624 | 0.010624 | 0.010624 | 0.0 | 14.57 Comm | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 3.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005248 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827 -415.18804 -415.18804 -267.03692 -403.15234 -20.985264 -376.97316 -415.18804 0 851 -415.1985 -415.1985 15.844691 23.43005 6.0284131 18.07561 -415.1985 0 Loop time of 0.046623 on 1 procs for 24 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188042246 -415.198504952 -415.198504952 Force two-norm initial, final = 0.685785 0.121916 Force max component initial, final = 0.485862 0.0282278 Final line search alpha, max atom move = 6.75699e-07 1.90735e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035281 | 0.035281 | 0.035281 | 0.0 | 75.67 Neigh | 0.0063553 | 0.0063553 | 0.0063553 | 0.0 | 13.63 Comm | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003468 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851 -415.21587 -415.21587 -238.35719 -303.803 -110.4093 -300.85925 -415.21587 0 900 -415.22355 -415.22355 78.986635 114.35089 53.130025 69.478993 -415.22355 0 905 -415.22355 -415.22355 78.986635 114.35089 53.130025 69.478993 -415.22355 0 Loop time of 0.101635 on 1 procs for 54 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.215872154 -415.223550922 -415.223550922 Force two-norm initial, final = 0.557354 0.194952 Force max component initial, final = 0.365927 0.137697 Final line search alpha, max atom move = 2.77036e-07 3.8147e-08 Iterations, force evaluations = 54 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0832 | 0.0832 | 0.0832 | 0.0 | 81.86 Neigh | 0.0064535 | 0.0064535 | 0.0064535 | 0.0 | 6.35 Comm | 0.0031254 | 0.0031254 | 0.0031254 | 0.0 | 3.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.11 Other | | 0.00872 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905 -415.22962 -415.22962 -8.3607669 -15.650928 28.565078 -37.996451 -415.22962 0 943 -415.23878 -415.23878 182.22348 142.99129 225.30038 178.37877 -415.23878 0 Loop time of 0.0587959 on 1 procs for 38 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.229617509 -415.238775602 -415.238775602 Force two-norm initial, final = 0.118018 0.389709 Force max component initial, final = 0.0457428 0.271143 Final line search alpha, max atom move = 5.23845e-08 1.42037e-08 Iterations, force evaluations = 38 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043446 | 0.043446 | 0.043446 | 0.0 | 73.89 Neigh | 0.0089555 | 0.0089555 | 0.0089555 | 0.0 | 15.23 Comm | 0.002007 | 0.002007 | 0.002007 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.10 Other | | 0.004329 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943 -415.23624 -415.23624 214.58069 158.81648 266.41836 218.50724 -415.23624 0 944 -415.23624 -415.23624 214.58069 158.81648 266.41836 218.50724 -415.23624 0 Loop time of 0.018415 on 1 procs for 1 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.236243518 -415.236243518 -415.236243518 Force two-norm initial, final = 0.459475 0.459475 Force max component initial, final = 0.320623 0.320623 Final line search alpha, max atom move = 2.97444e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015646 | 0.015646 | 0.015646 | 0.0 | 84.96 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 3.64 Comm | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.07 Other | | 0.001563 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944 -415.22811 -415.22811 317.21558 261.2753 343.49414 346.87729 -415.22811 0 958 -415.22812 -415.22812 124.28118 75.507978 146.23396 151.1016 -415.22812 0 Loop time of 0.0520861 on 1 procs for 14 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.228105963 -415.228122397 -415.228122397 Force two-norm initial, final = 0.669698 0.277097 Force max component initial, final = 0.417452 0.181874 Final line search alpha, max atom move = 1.04872e-07 1.90735e-08 Iterations, force evaluations = 14 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035156 | 0.035156 | 0.035156 | 0.0 | 67.50 Neigh | 0.011346 | 0.011346 | 0.011346 | 0.0 | 21.78 Comm | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003602 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958 -415.20965 -415.20965 356.85581 324.20393 291.7604 454.6031 -415.20965 0 967 -415.2115 -415.2115 46.698727 82.826008 67.995891 -10.725716 -415.2115 0 Loop time of 0.0313201 on 1 procs for 9 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209647618 -415.211504161 -415.211504161 Force two-norm initial, final = 0.770413 0.148622 Force max component initial, final = 0.547235 0.0997401 Final line search alpha, max atom move = 3.99769e-07 3.9873e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021158 | 0.021158 | 0.021158 | 0.0 | 67.55 Neigh | 0.0068059 | 0.0068059 | 0.0068059 | 0.0 | 21.73 Comm | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002219 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967 -415.18993 -415.18993 318.53316 332.67773 240.76289 382.15887 -415.18993 0 968 -415.18993 -415.18993 318.53316 332.67773 240.76289 382.15887 -415.18993 0 Loop time of 0.0195231 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189929601 -415.189929601 -415.189929601 Force two-norm initial, final = 0.684546 0.684546 Force max component initial, final = 0.460228 0.460228 Final line search alpha, max atom move = 2.07218e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016544 | 0.016544 | 0.016544 | 0.0 | 84.74 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 3.66 Comm | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.0017 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968 -415.1664 -415.1664 564.74224 479.31859 415.32198 799.58616 -415.1664 0 978 -415.17212 -415.17212 16.789838 80.873946 12.017391 -42.521824 -415.17212 0 Loop time of 0.0321908 on 1 procs for 10 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.166399417 -415.172116096 -415.172116096 Force two-norm initial, final = 1.244 0.17149 Force max component initial, final = 0.962929 0.0974692 Final line search alpha, max atom move = 3.91375e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022269 | 0.022269 | 0.022269 | 0.0 | 69.18 Neigh | 0.006557 | 0.006557 | 0.006557 | 0.0 | 20.37 Comm | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002212 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -415.15439 -415.15439 223.16375 147.06115 163.43519 358.99491 -415.15439 0 979 -415.15439 -415.15439 223.16375 147.06115 163.43519 358.99491 -415.15439 0 Loop time of 0.019701 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154388878 -415.154388878 -415.154388878 Force two-norm initial, final = 0.523457 0.523457 Force max component initial, final = 0.432701 0.432701 Final line search alpha, max atom move = 4.40801e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016747 | 0.016747 | 0.016747 | 0.0 | 85.01 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.81 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001618 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979 -415.13894 -415.13894 392.6316 157.37644 284.80322 735.71513 -415.13894 0 995 -415.14868 -415.14868 24.671812 45.315772 -8.4642917 37.163956 -415.14868 0 Loop time of 0.045382 on 1 procs for 16 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138935185 -415.148677056 -415.148677056 Force two-norm initial, final = 0.983276 0.110627 Force max component initial, final = 0.886766 0.054666 Final line search alpha, max atom move = 6.97819e-07 3.8147e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030557 | 0.030557 | 0.030557 | 0.0 | 67.33 Neigh | 0.0099959 | 0.0099959 | 0.0099959 | 0.0 | 22.03 Comm | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003191 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 19 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995 -415.14118 -415.14118 153.20322 52.226062 73.675454 333.70815 -415.14118 0 996 -415.14118 -415.14118 153.20322 52.226062 73.675454 333.70815 -415.14118 0 Loop time of 0.018383 on 1 procs for 1 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141181486 -415.141181486 -415.141181486 Force two-norm initial, final = 0.427232 0.427232 Force max component initial, final = 0.402487 0.402487 Final line search alpha, max atom move = 4.73891e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015347 | 0.015347 | 0.015347 | 0.0 | 83.48 Neigh | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 4.75 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001593 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996 -415.13798 -415.13798 256.44508 67.524545 116.02017 585.79053 -415.13798 0 998 -415.13798 -415.13798 249.8597 62.073612 110.2286 577.27687 -415.13798 0 Loop time of 0.0247922 on 1 procs for 2 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13797802 -415.137983164 -415.137983164 Force two-norm initial, final = 0.73392 0.722014 Force max component initial, final = 0.706525 0.696258 Final line search alpha, max atom move = 1.36971e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01966 | 0.01966 | 0.01966 | 0.0 | 79.30 Neigh | 0.002223 | 0.002223 | 0.002223 | 0.0 | 8.97 Comm | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002125 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998 -415.13946 -415.13946 326.51534 94.05026 110.44197 775.05378 -415.13946 0 1000 -415.13977 -415.13977 -90.834455 -70.837595 -83.411593 -118.25418 -415.13977 0 1007 -415.14326 -415.14326 102.28251 105.54097 108.4598 92.846775 -415.14326 0 Loop time of 0.0303271 on 1 procs for 9 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139461802 -415.143260888 -415.143260888 Force two-norm initial, final = 0.960636 0.258056 Force max component initial, final = 0.934805 0.13091 Final line search alpha, max atom move = 1.67434e-07 2.19188e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021407 | 0.021407 | 0.021407 | 0.0 | 70.59 Neigh | 0.0056207 | 0.0056207 | 0.0056207 | 0.0 | 18.53 Comm | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 3.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002192 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007 -415.15003 -415.15003 136.65377 142.74386 67.176234 200.0412 -415.15003 0 1008 -415.15003 -415.15003 136.65377 142.74386 67.176234 200.0412 -415.15003 0 Loop time of 0.0172012 on 1 procs for 1 steps with 116 atoms 116.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150027084 -415.150027084 -415.150027084 Force two-norm initial, final = 0.337885 0.337885 Force max component initial, final = 0.241361 0.241361 Final line search alpha, max atom move = 7.90247e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014314 | 0.014314 | 0.014314 | 0.0 | 83.22 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 6.32 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001269 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008 -415.15998 -415.15998 129.7017 162.23141 -12.736817 239.61052 -415.15998 0 1009 -415.15998 -415.15998 129.7017 162.23141 -12.736817 239.61052 -415.15998 0 Loop time of 0.017065 on 1 procs for 1 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159979314 -415.159979314 -415.159979314 Force two-norm initial, final = 0.374455 0.374455 Force max component initial, final = 0.289104 0.289104 Final line search alpha, max atom move = 6.59746e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014306 | 0.014306 | 0.014306 | 0.0 | 83.83 Neigh | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 5.44 Comm | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001282 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009 -415.17163 -415.17163 67.642959 123.03676 -123.49316 203.38528 -415.17163 0 1010 -415.17163 -415.17163 67.642959 123.03676 -123.49316 203.38528 -415.17163 0 Loop time of 0.0197129 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171630187 -415.171630187 -415.171630187 Force two-norm initial, final = 0.34945 0.34945 Force max component initial, final = 0.245396 0.245396 Final line search alpha, max atom move = 7.77254e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016795 | 0.016795 | 0.016795 | 0.0 | 85.20 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 3.72 Comm | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001591 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010 -415.18304 -415.18304 -61.115553 -19.346323 -252.61368 88.613342 -415.18304 0 1012 -415.18313 -415.18313 121.18324 133.78622 65.700723 164.06277 -415.18313 0 Loop time of 0.0173731 on 1 procs for 2 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183042269 -415.183126436 -415.183126436 Force two-norm initial, final = 0.357212 0.306627 Force max component initial, final = 0.304793 0.197882 Final line search alpha, max atom move = 7.2419e-08 1.43304e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014847 | 0.014847 | 0.014847 | 0.0 | 85.46 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 4.37 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001256 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012 -415.19256 -415.19256 -64.040498 -123.13075 -59.79424 -9.1965063 -415.19256 0 1025 -415.1972 -415.1972 0.82347204 11.641576 -43.807595 34.636434 -415.1972 0 Loop time of 0.0311811 on 1 procs for 13 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.192557274 -415.197202883 -415.197202883 Force two-norm initial, final = 0.256131 0.0917477 Force max component initial, final = 0.148529 0.0528347 Final line search alpha, max atom move = 1.44401e-06 7.62939e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023666 | 0.023666 | 0.023666 | 0.0 | 75.90 Neigh | 0.0042119 | 0.0042119 | 0.0042119 | 0.0 | 13.51 Comm | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002249 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025 -415.20555 -415.20555 -193.70358 -291.69609 -144.43894 -144.97571 -415.20555 0 1027 -415.20562 -415.20562 17.169315 -55.351272 57.72103 49.138188 -415.20562 0 Loop time of 0.0179019 on 1 procs for 2 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20555245 -415.205624621 -415.205624621 Force two-norm initial, final = 0.440888 0.149937 Force max component initial, final = 0.351824 0.0696045 Final line search alpha, max atom move = 4.32856e-07 3.01287e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015854 | 0.015854 | 0.015854 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.13 Other | | 0.001554 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027 -415.21006 -415.21006 -97.354473 -259.32687 23.980745 -56.717297 -415.21006 0 1037 -415.21165 -415.21165 84.105163 42.235659 126.85158 83.228246 -415.21165 0 Loop time of 0.0237658 on 1 procs for 10 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210061814 -415.211652444 -415.211652444 Force two-norm initial, final = 0.347629 0.195029 Force max component initial, final = 0.312694 0.152911 Final line search alpha, max atom move = 2.49471e-07 3.8147e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021189 | 0.021189 | 0.021189 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001919 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037 -415.21017 -415.21017 121.20676 73.238711 172.94946 117.4321 -415.21017 0 1039 -415.21017 -415.21017 61.002176 17.953698 105.65442 59.398409 -415.21017 0 Loop time of 0.017117 on 1 procs for 2 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.21016981 -415.210172482 -415.210172482 Force two-norm initial, final = 0.270265 0.153486 Force max component initial, final = 0.208491 0.127372 Final line search alpha, max atom move = 2.99493e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015271 | 0.015271 | 0.015271 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.00139 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039 -415.19929 -415.19929 243.86897 267.9413 225.59763 238.06799 -415.19929 0 1054 -415.20011 -415.20011 20.272703 47.880575 -21.172453 34.109985 -415.20011 0 Loop time of 0.0404391 on 1 procs for 15 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19928553 -415.200110085 -415.200110085 Force two-norm initial, final = 0.516433 0.0868788 Force max component initial, final = 0.323029 0.0577364 Final line search alpha, max atom move = 1.18229e-06 6.8261e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031126 | 0.031126 | 0.031126 | 0.0 | 76.97 Neigh | 0.0047948 | 0.0047948 | 0.0047948 | 0.0 | 11.86 Comm | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.11 Other | | 0.003223 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054 -415.17883 -415.17883 281.47126 391.45473 139.65484 313.30422 -415.17883 0 1056 -415.17884 -415.17884 42.610143 127.88214 -73.245277 73.193567 -415.17884 0 Loop time of 0.0196841 on 1 procs for 2 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178831567 -415.178844185 -415.178844185 Force two-norm initial, final = 0.642208 0.240308 Force max component initial, final = 0.472077 0.154247 Final line search alpha, max atom move = 1.23656e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016374 | 0.016374 | 0.016374 | 0.0 | 83.19 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 5.65 Comm | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001623 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056 -415.14567 -415.14567 308.42982 435.72939 89.402296 400.15777 -415.14567 0 1068 -415.1528 -415.1528 29.612494 54.540393 40.069458 -5.7723694 -415.1528 0 Loop time of 0.03474 on 1 procs for 12 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145667459 -415.152795452 -415.152795452 Force two-norm initial, final = 0.768812 0.101026 Force max component initial, final = 0.525638 0.0657995 Final line search alpha, max atom move = 8.9087e-07 5.86187e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026376 | 0.026376 | 0.026376 | 0.0 | 75.92 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 13.13 Comm | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.00262 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068 -415.11443 -415.11443 260.36455 253.71748 194.8482 332.52797 -415.11443 0 1100 -415.11959 -415.11959 8.4835149 60.792607 5.4636688 -40.805731 -415.11959 0 1113 -415.12091 -415.12091 13.398845 -4.679791 58.016365 -13.140039 -415.12091 0 Loop time of 0.0841641 on 1 procs for 45 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114427724 -415.120906879 -415.120906879 Force two-norm initial, final = 0.58228 0.0855843 Force max component initial, final = 0.401301 0.0700383 Final line search alpha, max atom move = 1.08932e-06 7.62939e-08 Iterations, force evaluations = 45 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056528 | 0.056528 | 0.056528 | 0.0 | 67.16 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 22.34 Comm | 0.0029869 | 0.0029869 | 0.0029869 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.005757 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113 -415.07836 -415.07836 199.33116 69.984971 198.95846 329.05005 -415.07836 0 1170 -415.08179 -415.08179 17.838347 -43.421591 39.515744 57.420889 -415.08179 0 Loop time of 0.114188 on 1 procs for 57 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078360876 -415.081794582 -415.081794582 Force two-norm initial, final = 0.488771 0.107056 Force max component initial, final = 0.397258 0.0693287 Final line search alpha, max atom move = 5.50233e-07 3.8147e-08 Iterations, force evaluations = 57 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074212 | 0.074212 | 0.074212 | 0.0 | 64.99 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 24.49 Comm | 0.0040812 | 0.0040812 | 0.0040812 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.09 Other | | 0.007825 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170 -415.03435 -415.03435 160.83563 -81.148859 163.99438 399.66136 -415.03435 0 1189 -415.0364 -415.0364 68.243774 109.67874 60.523862 34.528721 -415.0364 0 Loop time of 0.066252 on 1 procs for 19 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.034354867 -415.036398573 -415.036398573 Force two-norm initial, final = 0.548663 0.160553 Force max component initial, final = 0.482651 0.132545 Final line search alpha, max atom move = 2.87804e-07 3.8147e-08 Iterations, force evaluations = 19 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047144 | 0.047144 | 0.047144 | 0.0 | 71.16 Neigh | 0.011848 | 0.011848 | 0.011848 | 0.0 | 17.88 Comm | 0.002291 | 0.002291 | 0.002291 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004914 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189 -414.98469 -414.98469 180.06921 -3.8517219 167.09278 376.96658 -414.98469 0 1200 -414.98688 -414.98688 82.458991 136.19313 84.450085 26.733755 -414.98688 0 1209 -414.9879 -414.9879 97.868279 207.86931 72.46591 13.269621 -414.9879 0 Loop time of 0.0480099 on 1 procs for 20 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984687934 -414.987895589 -414.987895589 Force two-norm initial, final = 0.519754 0.268798 Force max component initial, final = 0.455327 0.251266 Final line search alpha, max atom move = 1.25226e-07 3.14649e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032001 | 0.032001 | 0.032001 | 0.0 | 66.66 Neigh | 0.010852 | 0.010852 | 0.010852 | 0.0 | 22.60 Comm | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003363 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209 -414.93588 -414.93588 212.90363 98.027752 163.033 377.65012 -414.93588 0 1242 -414.94036 -414.94036 32.360614 98.07619 66.661076 -67.655426 -414.94036 0 Loop time of 0.0719509 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.93587868 -414.940361501 -414.940361501 Force two-norm initial, final = 0.530288 0.169199 Force max component initial, final = 0.456255 0.118566 Final line search alpha, max atom move = 3.21736e-07 3.8147e-08 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045303 | 0.045303 | 0.045303 | 0.0 | 62.96 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 26.20 Comm | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.09 Other | | 0.004966 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 41 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242 -414.8934 -414.8934 192.35631 87.224946 144.59687 345.2471 -414.8934 0 1289 -414.90014 -414.90014 1.0396438 13.430666 -31.169096 20.857362 -414.90014 0 Loop time of 0.0900631 on 1 procs for 47 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.893399427 -414.900137465 -414.900137465 Force two-norm initial, final = 0.489393 0.0616936 Force max component initial, final = 0.417275 0.0376879 Final line search alpha, max atom move = 2.14452e-06 8.08224e-08 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060983 | 0.060983 | 0.060983 | 0.0 | 67.71 Neigh | 0.019375 | 0.019375 | 0.019375 | 0.0 | 21.51 Comm | 0.0032141 | 0.0032141 | 0.0032141 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.10 Other | | 0.006402 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289 -414.86551 -414.86551 214.98496 133.12691 38.996031 472.83194 -414.86551 0 1300 -414.86828 -414.86828 78.835519 83.568995 86.997724 65.939838 -414.86828 0 1309 -414.86948 -414.86948 68.863132 156.09987 63.956222 -13.466698 -414.86948 0 Loop time of 0.0508029 on 1 procs for 20 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865508045 -414.8694829 -414.8694829 Force two-norm initial, final = 0.613003 0.225268 Force max component initial, final = 0.57175 0.188866 Final line search alpha, max atom move = 1.93027e-07 3.64563e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034559 | 0.034559 | 0.034559 | 0.0 | 68.02 Neigh | 0.010894 | 0.010894 | 0.010894 | 0.0 | 21.44 Comm | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 3.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003529 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309 -414.84756 -414.84756 298.11483 333.70806 129.90776 430.72869 -414.84756 0 1358 -414.85954 -414.85954 18.121894 7.7733117 6.8105254 39.781844 -414.85954 0 Loop time of 0.0825121 on 1 procs for 49 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.847564952 -414.859544895 -414.859544895 Force two-norm initial, final = 0.70892 0.0652166 Force max component initial, final = 0.521045 0.0481264 Final line search alpha, max atom move = 1.59898e-06 7.69534e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053215 | 0.053215 | 0.053215 | 0.0 | 64.49 Neigh | 0.020747 | 0.020747 | 0.020747 | 0.0 | 25.14 Comm | 0.0030155 | 0.0030155 | 0.0030155 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.09 Other | | 0.005461 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358 -414.85448 -414.85448 210.10707 168.35346 62.174149 399.7936 -414.85448 0 1378 -414.85762 -414.85762 51.411489 101.356 -27.133878 80.012341 -414.85762 0 Loop time of 0.047632 on 1 procs for 20 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854480118 -414.857620588 -414.857620588 Force two-norm initial, final = 0.541357 0.173839 Force max component initial, final = 0.483951 0.122739 Final line search alpha, max atom move = 3.10798e-07 3.8147e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030248 | 0.030248 | 0.030248 | 0.0 | 63.50 Neigh | 0.012608 | 0.012608 | 0.012608 | 0.0 | 26.47 Comm | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.002922 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378 -414.86071 -414.86071 194.9269 226.01329 13.736069 345.03135 -414.86071 0 1400 -414.86367 -414.86367 27.22655 36.15191 35.042469 10.485272 -414.86367 0 1402 -414.86367 -414.86367 19.5497 27.598965 26.62258 4.4275529 -414.86367 0 Loop time of 0.0594082 on 1 procs for 24 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860706823 -414.863673054 -414.863673054 Force two-norm initial, final = 0.507126 0.070621 Force max component initial, final = 0.417808 0.0334265 Final line search alpha, max atom move = 2.28244e-06 7.62939e-08 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037751 | 0.037751 | 0.037751 | 0.0 | 63.55 Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 25.94 Comm | 0.002331 | 0.002331 | 0.002331 | 0.0 | 3.92 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.08 Other | | 0.003849 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402 -414.86973 -414.86973 111.62754 112.64544 50.669907 171.56727 -414.86973 0 1403 -414.86973 -414.86973 111.62754 112.64544 50.669907 171.56727 -414.86973 0 Loop time of 0.021203 on 1 procs for 1 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869725462 -414.869725462 -414.869725462 Force two-norm initial, final = 0.267112 0.267112 Force max component initial, final = 0.207822 0.207822 Final line search alpha, max atom move = 9.17781e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018012 | 0.018012 | 0.018012 | 0.0 | 84.95 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 3.37 Comm | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001858 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403 -414.87398 -414.87398 160.60508 163.36043 60.517202 257.93762 -414.87398 0 1404 -414.87398 -414.87398 160.60508 163.36043 60.517202 257.93762 -414.87398 0 Loop time of 0.0189009 on 1 procs for 1 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.873982036 -414.873982036 -414.873982036 Force two-norm initial, final = 0.388722 0.388722 Force max component initial, final = 0.312443 0.312443 Final line search alpha, max atom move = 6.10462e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015685 | 0.015685 | 0.015685 | 0.0 | 82.99 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 5.67 Comm | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001575 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404 -414.87429 -414.87429 163.80879 171.60287 56.383939 263.43957 -414.87429 0 1405 -414.87429 -414.87429 163.80879 171.60287 56.383939 263.43957 -414.87429 0 Loop time of 0.0189641 on 1 procs for 1 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874292094 -414.874292094 -414.874292094 Force two-norm initial, final = 0.398623 0.398623 Force max component initial, final = 0.319108 0.319108 Final line search alpha, max atom move = 5.97712e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016116 | 0.016116 | 0.016116 | 0.0 | 84.98 Neigh | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 3.59 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.0016 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405 -414.87043 -414.87043 121.32729 136.32222 38.366004 189.29366 -414.87043 0 1406 -414.87043 -414.87043 121.32729 136.32222 38.366004 189.29366 -414.87043 0 Loop time of 0.0177131 on 1 procs for 1 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870433322 -414.870433322 -414.870433322 Force two-norm initial, final = 0.297182 0.297182 Force max component initial, final = 0.229294 0.229294 Final line search alpha, max atom move = 8.31835e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014678 | 0.014678 | 0.014678 | 0.0 | 82.87 Neigh | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 6.19 Comm | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001407 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406 -414.86419 -414.86419 36.311126 63.996674 6.3134537 38.623249 -414.86419 0 1407 -414.86419 -414.86419 36.311126 63.996674 6.3134537 38.623249 -414.86419 0 Loop time of 0.0175991 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864189696 -414.864189696 -414.864189696 Force two-norm initial, final = 0.106284 0.106284 Force max component initial, final = 0.0775201 0.0775201 Final line search alpha, max atom move = 9.84183e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015369 | 0.015369 | 0.015369 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001699 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407 -414.85843 -414.85843 -86.203442 -38.20997 -38.439736 -181.96062 -414.85843 0 1411 -414.85847 -414.85847 -9.3395535 9.5488516 9.9423318 -47.509844 -414.85847 0 Loop time of 0.0225031 on 1 procs for 4 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85843337 -414.858467197 -414.858467197 Force two-norm initial, final = 0.240057 0.0912039 Force max component initial, final = 0.220411 0.0575517 Final line search alpha, max atom move = 1.3201e-06 7.59738e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018071 | 0.018071 | 0.018071 | 0.0 | 80.30 Neigh | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 9.41 Comm | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001578 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411 -414.8562 -414.8562 -166.1341 -121.81913 -45.732157 -330.851 -414.8562 0 1432 -414.85942 -414.85942 46.333106 49.002552 25.366573 64.630191 -414.85942 0 Loop time of 0.057225 on 1 procs for 21 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856196221 -414.859421846 -414.859421846 Force two-norm initial, final = 0.451775 0.109495 Force max component initial, final = 0.40072 0.0782848 Final line search alpha, max atom move = 6.81664e-07 5.33639e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03691 | 0.03691 | 0.03691 | 0.0 | 64.50 Neigh | 0.013909 | 0.013909 | 0.013909 | 0.0 | 24.31 Comm | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004117 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432 -414.86651 -414.86651 -152.17009 -118.38295 -43.694666 -294.43264 -414.86651 0 1479 -414.86996 -414.86996 1.023482 9.6795308 -10.260517 3.6514317 -414.86996 0 Loop time of 0.0870771 on 1 procs for 47 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866509587 -414.869963601 -414.869963601 Force two-norm initial, final = 0.403616 0.0345817 Force max component initial, final = 0.356442 0.0124142 Final line search alpha, max atom move = 6.14571e-06 7.62939e-08 Iterations, force evaluations = 47 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057368 | 0.057368 | 0.057368 | 0.0 | 65.88 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 23.52 Comm | 0.0031984 | 0.0031984 | 0.0031984 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.09 Other | | 0.005954 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 45 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479 -414.88874 -414.88874 -212.77916 -151.28351 -88.054041 -398.99994 -414.88874 0 1491 -414.89113 -414.89113 25.612141 14.858969 55.316483 6.6609715 -414.89113 0 Loop time of 0.0311689 on 1 procs for 12 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888735672 -414.891133302 -414.891133302 Force two-norm initial, final = 0.542763 0.0987429 Force max component initial, final = 0.482832 0.0669028 Final line search alpha, max atom move = 9.08909e-07 6.08086e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023255 | 0.023255 | 0.023255 | 0.0 | 74.61 Neigh | 0.0044844 | 0.0044844 | 0.0044844 | 0.0 | 14.39 Comm | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002367 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491 -414.92013 -414.92013 -163.23238 -67.343491 -30.581554 -391.77211 -414.92013 0 1500 -414.92348 -414.92348 41.201447 60.579971 35.439495 27.584876 -414.92348 0 1511 -414.92446 -414.92446 37.850283 26.666841 42.466575 44.417433 -414.92446 0 Loop time of 0.047838 on 1 procs for 20 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920132894 -414.924464988 -414.924464988 Force two-norm initial, final = 0.498558 0.116826 Force max component initial, final = 0.473856 0.0537384 Final line search alpha, max atom move = 7.09864e-07 3.8147e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034223 | 0.034223 | 0.034223 | 0.0 | 71.54 Neigh | 0.0085456 | 0.0085456 | 0.0085456 | 0.0 | 17.86 Comm | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 3.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.13 Other | | 0.003369 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511 -414.9592 -414.9592 -109.85706 49.366378 -55.127907 -323.80965 -414.9592 0 1520 -414.96258 -414.96258 36.54733 95.132142 11.691028 2.8188203 -414.96258 0 Loop time of 0.0326319 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.959196552 -414.962575316 -414.962575316 Force two-norm initial, final = 0.436472 0.150335 Force max component initial, final = 0.391471 0.11496 Final line search alpha, max atom move = 3.31406e-07 3.80984e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022579 | 0.022579 | 0.022579 | 0.0 | 69.19 Neigh | 0.0065033 | 0.0065033 | 0.0065033 | 0.0 | 19.93 Comm | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002355 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520 -414.99702 -414.99702 -98.524115 152.60985 -102.36625 -345.81594 -414.99702 0 1568 -415.00946 -415.00946 56.409848 -21.37532 97.121255 93.483608 -415.00946 0 Loop time of 0.087811 on 1 procs for 48 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.997018585 -415.00945845 -415.00945845 Force two-norm initial, final = 0.502218 0.172476 Force max component initial, final = 0.417945 0.117329 Final line search alpha, max atom move = 3.28045e-07 3.84892e-08 Iterations, force evaluations = 48 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05785 | 0.05785 | 0.05785 | 0.0 | 65.88 Neigh | 0.020413 | 0.020413 | 0.020413 | 0.0 | 23.25 Comm | 0.0032713 | 0.0032713 | 0.0032713 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.006203 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568 -415.04566 -415.04566 -108.54661 -9.0740894 -34.489549 -282.0762 -415.04566 0 1596 -415.05071 -415.05071 50.025974 27.643271 73.010821 49.423829 -415.05071 0 Loop time of 0.0626969 on 1 procs for 28 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045660731 -415.050705356 -415.050705356 Force two-norm initial, final = 0.370131 0.121104 Force max component initial, final = 0.340706 0.0881525 Final line search alpha, max atom move = 4.32739e-07 3.8147e-08 Iterations, force evaluations = 28 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041871 | 0.041871 | 0.041871 | 0.0 | 66.78 Neigh | 0.014013 | 0.014013 | 0.014013 | 0.0 | 22.35 Comm | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.09 Other | | 0.004562 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596 -415.08328 -415.08328 -165.23245 -70.048299 -75.433772 -350.21528 -415.08328 0 1600 -415.08396 -415.08396 -524.52563 -854.23118 -689.66418 -29.681517 -415.08396 0 1627 -415.09451 -415.09451 54.21677 63.967998 46.301166 52.381146 -415.09451 0 Loop time of 0.0656061 on 1 procs for 31 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.083276144 -415.094508006 -415.094508006 Force two-norm initial, final = 0.464841 0.157281 Force max component initial, final = 0.422838 0.0771465 Final line search alpha, max atom move = 4.94475e-07 3.8147e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041289 | 0.041289 | 0.041289 | 0.0 | 62.93 Neigh | 0.017509 | 0.017509 | 0.017509 | 0.0 | 26.69 Comm | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 3.71 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.07 Other | | 0.004305 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 37 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627 -415.12584 -415.12584 -224.17531 -160.64035 -113.258 -398.62758 -415.12584 0 1655 -415.13474 -415.13474 18.705721 101.5245 -7.0202407 -38.387095 -415.13474 0 Loop time of 0.057205 on 1 procs for 28 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125844867 -415.134743088 -415.134743088 Force two-norm initial, final = 0.585027 0.141063 Force max component initial, final = 0.48096 0.122418 Final line search alpha, max atom move = 6.23224e-07 7.62939e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038974 | 0.038974 | 0.038974 | 0.0 | 68.13 Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 21.03 Comm | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.004094 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655 -415.1644 -415.1644 -307.07237 -237.22421 -172.71252 -511.28037 -415.1644 0 1677 -415.17047 -415.17047 19.88775 3.969084 61.990586 -6.2964213 -415.17047 0 Loop time of 0.04672 on 1 procs for 22 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.164401194 -415.170472517 -415.170472517 Force two-norm initial, final = 0.726189 0.115324 Force max component initial, final = 0.616528 0.0747039 Final line search alpha, max atom move = 5.10642e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030437 | 0.030437 | 0.030437 | 0.0 | 65.15 Neigh | 0.011538 | 0.011538 | 0.011538 | 0.0 | 24.70 Comm | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.00299 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677 -415.1954 -415.1954 -303.70221 -383.03697 -89.396329 -438.67333 -415.1954 0 1698 -415.20336 -415.20336 89.190041 79.861406 107.91163 79.797085 -415.20336 0 Loop time of 0.0464191 on 1 procs for 21 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.195395741 -415.203357907 -415.203357907 Force two-norm initial, final = 0.722262 0.199925 Force max component initial, final = 0.52865 0.129926 Final line search alpha, max atom move = 2.93605e-07 3.8147e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034454 | 0.034454 | 0.034454 | 0.0 | 74.22 Neigh | 0.0067475 | 0.0067475 | 0.0067475 | 0.0 | 14.54 Comm | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.15 Other | | 0.003612 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698 -415.22031 -415.22031 -148.57621 -231.06729 7.7345395 -222.39587 -415.22031 0 1700 -415.2204 -415.2204 -42.102486 -8.5409033 -110.93729 -6.8292612 -415.2204 0 1711 -415.22416 -415.22416 25.412863 32.93818 52.888308 -9.587898 -415.22416 0 Loop time of 0.03177 on 1 procs for 13 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.220308868 -415.224163374 -415.224163374 Force two-norm initial, final = 0.40591 0.134726 Force max component initial, final = 0.278276 0.0636631 Final line search alpha, max atom move = 5.99201e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02284 | 0.02284 | 0.02284 | 0.0 | 71.89 Neigh | 0.0055542 | 0.0055542 | 0.0055542 | 0.0 | 17.48 Comm | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 3.50 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002222 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711 -415.22864 -415.22864 -46.462088 -75.723492 34.211085 -97.873856 -415.22864 0 1785 -415.238 -415.238 17.247993 99.608765 60.306096 -108.17088 -415.238 0 Loop time of 0.1401 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.22864369 -415.238000913 -415.238000913 Force two-norm initial, final = 0.201135 0.202153 Force max component initial, final = 0.117837 0.13023 Final line search alpha, max atom move = 2.9292e-07 3.8147e-08 Iterations, force evaluations = 74 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091056 | 0.091056 | 0.091056 | 0.0 | 64.99 Neigh | 0.033742 | 0.033742 | 0.033742 | 0.0 | 24.08 Comm | 0.0051799 | 0.0051799 | 0.0051799 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.09 Other | | 0.009999 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785 -415.23047 -415.23047 110.65706 145.11234 177.65462 9.2042339 -415.23047 0 1786 -415.23047 -415.23047 110.65706 145.11234 177.65462 9.2042339 -415.23047 0 Loop time of 0.0166552 on 1 procs for 1 steps with 116 atoms 120.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.230472905 -415.230472905 -415.230472905 Force two-norm initial, final = 0.284141 0.284141 Force max component initial, final = 0.213853 0.213853 Final line search alpha, max atom move = 8.91896e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014716 | 0.014716 | 0.014716 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.00145 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786 -415.22019 -415.22019 219.8126 253.38984 253.88673 152.16121 -415.22019 0 1787 -415.22019 -415.22019 219.8126 253.38984 253.88673 152.16121 -415.22019 0 Loop time of 0.0218682 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.220186879 -415.220186879 -415.220186879 Force two-norm initial, final = 0.477193 0.477193 Force max component initial, final = 0.305618 0.305618 Final line search alpha, max atom move = 3.12047e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019167 | 0.019167 | 0.019167 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.00204 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787 -415.20029 -415.20029 444.54348 488.94434 387.35841 457.3277 -415.20029 0 1795 -415.20268 -415.20268 52.975988 27.818402 79.462156 51.647407 -415.20268 0 Loop time of 0.0236268 on 1 procs for 8 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.200292998 -415.202683732 -415.202683732 Force two-norm initial, final = 0.944294 0.146268 Force max component initial, final = 0.588571 0.0957094 Final line search alpha, max atom move = 3.94222e-07 3.77307e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018883 | 0.018883 | 0.018883 | 0.0 | 79.92 Neigh | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 9.05 Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001876 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795 -415.1808 -415.1808 311.95583 260.90319 235.87322 439.09107 -415.1808 0 1800 -415.18102 -415.18102 -9.4335737 -109.54331 -99.76945 181.01203 -415.18102 0 1805 -415.18321 -415.18321 50.704147 63.249101 50.575776 38.287563 -415.18321 0 Loop time of 0.033232 on 1 procs for 10 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180802286 -415.183211906 -415.183211906 Force two-norm initial, final = 0.687087 0.143611 Force max component initial, final = 0.528851 0.0762062 Final line search alpha, max atom move = 3.46321e-07 2.63918e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024756 | 0.024756 | 0.024756 | 0.0 | 74.49 Neigh | 0.0050249 | 0.0050249 | 0.0050249 | 0.0 | 15.12 Comm | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 3.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002357 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805 -415.16275 -415.16275 286.64721 207.39018 207.55305 444.9984 -415.16275 0 1806 -415.16275 -415.16275 286.64721 207.39018 207.55305 444.9984 -415.16275 0 Loop time of 0.0197289 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162750396 -415.162750396 -415.162750396 Force two-norm initial, final = 0.653956 0.653956 Force max component initial, final = 0.536183 0.536183 Final line search alpha, max atom move = 1.77864e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016369 | 0.016369 | 0.016369 | 0.0 | 82.97 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 5.60 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001654 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806 -415.14306 -415.14306 483.13374 257.68487 349.39479 842.32155 -415.14306 0 1815 -415.14757 -415.14757 18.444989 79.666861 -11.537758 -12.794135 -415.14757 0 Loop time of 0.0302022 on 1 procs for 9 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143064917 -415.147570379 -415.147570379 Force two-norm initial, final = 1.15638 0.178532 Force max component initial, final = 1.01492 0.0960848 Final line search alpha, max atom move = 2.283e-07 2.19362e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020564 | 0.020564 | 0.020564 | 0.0 | 68.09 Neigh | 0.0066669 | 0.0066669 | 0.0066669 | 0.0 | 22.07 Comm | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.001937 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815 -415.13374 -415.13374 178.81729 90.855775 99.740232 345.85586 -415.13374 0 1816 -415.13374 -415.13374 178.81729 90.855775 99.740232 345.85586 -415.13374 0 Loop time of 0.0206261 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13374231 -415.13374231 -415.13374231 Force two-norm initial, final = 0.477244 0.477244 Force max component initial, final = 0.417035 0.417035 Final line search alpha, max atom move = 4.57359e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017499 | 0.017499 | 0.017499 | 0.0 | 84.84 Neigh | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 3.43 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.16 Other | | 0.001811 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816 -415.12376 -415.12376 312.76366 91.099642 177.37589 669.81544 -415.12376 0 1828 -415.12985 -415.12985 114.78454 73.947756 147.13376 123.27211 -415.12985 0 Loop time of 0.0414031 on 1 procs for 12 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123761532 -415.129850361 -415.129850361 Force two-norm initial, final = 0.86506 0.310139 Force max component initial, final = 0.807667 0.177533 Final line search alpha, max atom move = 8.36772e-08 1.48555e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028154 | 0.028154 | 0.028154 | 0.0 | 68.00 Neigh | 0.0086639 | 0.0086639 | 0.0086639 | 0.0 | 20.93 Comm | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.003077 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828 -415.12665 -415.12665 215.97446 89.447731 184.99765 373.478 -415.12665 0 1829 -415.12665 -415.12665 215.97446 89.447731 184.99765 373.478 -415.12665 0 Loop time of 0.0227041 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126654961 -415.126654961 -415.126654961 Force two-norm initial, final = 0.551476 0.551476 Force max component initial, final = 0.450505 0.450505 Final line search alpha, max atom move = 2.1169e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019195 | 0.019195 | 0.019195 | 0.0 | 84.55 Neigh | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 3.35 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.00205 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829 -415.12829 -415.12829 291.58844 122.29843 182.82732 569.63955 -415.12829 0 1831 -415.12831 -415.12831 253.0382 89.040414 147.11318 522.96101 -415.12831 0 Loop time of 0.0184879 on 1 procs for 2 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128293798 -415.128306338 -415.128306338 Force two-norm initial, final = 0.765959 0.6965 Force max component initial, final = 0.687123 0.630829 Final line search alpha, max atom move = 1.51178e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015014 | 0.015014 | 0.015014 | 0.0 | 81.21 Neigh | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 8.40 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001354 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831 -415.13455 -415.13455 298.04347 131.35635 105.61139 657.16268 -415.13455 0 1835 -415.13485 -415.13485 102.18733 97.232368 96.1429 113.18673 -415.13485 0 Loop time of 0.025064 on 1 procs for 4 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134552445 -415.134848989 -415.134848989 Force two-norm initial, final = 0.846221 0.301849 Force max component initial, final = 0.792739 0.136471 Final line search alpha, max atom move = 7.53862e-08 1.02881e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018222 | 0.018222 | 0.018222 | 0.0 | 72.70 Neigh | 0.004225 | 0.004225 | 0.004225 | 0.0 | 16.86 Comm | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001724 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835 -415.14499 -415.14499 104.88933 122.64949 18.616698 173.4018 -415.14499 0 1836 -415.14499 -415.14499 104.88933 122.64949 18.616698 173.4018 -415.14499 0 Loop time of 0.0152121 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144990409 -415.144990409 -415.144990409 Force two-norm initial, final = 0.332831 0.332831 Force max component initial, final = 0.209235 0.209235 Final line search alpha, max atom move = 9.11582e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012854 | 0.012854 | 0.012854 | 0.0 | 84.50 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 4.77 Comm | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.00116 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836 -415.15749 -415.15749 53.148124 90.942495 -87.166538 155.66841 -415.15749 0 1837 -415.15749 -415.15749 53.148124 90.942495 -87.166538 155.66841 -415.15749 0 Loop time of 0.01773 on 1 procs for 1 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157493872 -415.157493872 -415.157493872 Force two-norm initial, final = 0.317627 0.317627 Force max component initial, final = 0.187837 0.187837 Final line search alpha, max atom move = 1.01543e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01502 | 0.01502 | 0.01502 | 0.0 | 84.72 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.07 Comm | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001457 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837 -415.17052 -415.17052 -64.712858 -42.282066 -208.4049 56.548387 -415.17052 0 1839 -415.17068 -415.17068 141.39958 147.22319 108.59004 168.38552 -415.17068 0 Loop time of 0.0239141 on 1 procs for 2 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170524678 -415.170676594 -415.170676594 Force two-norm initial, final = 0.336887 0.363953 Force max component initial, final = 0.251472 0.203111 Final line search alpha, max atom move = 6.96169e-08 1.414e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019999 | 0.019999 | 0.019999 | 0.0 | 83.63 Neigh | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 4.98 Comm | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001976 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839 -415.18246 -415.18246 -31.59906 -96.171146 -7.3283749 8.7023413 -415.18246 0 1860 -415.19148 -415.19148 16.417996 19.973959 9.3121433 19.967887 -415.19148 0 Loop time of 0.037276 on 1 procs for 21 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.182456047 -415.191482921 -415.191482921 Force two-norm initial, final = 0.254795 0.0748981 Force max component initial, final = 0.116013 0.0240955 Final line search alpha, max atom move = 1.58316e-06 3.8147e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028803 | 0.028803 | 0.028803 | 0.0 | 77.27 Neigh | 0.0045152 | 0.0045152 | 0.0045152 | 0.0 | 12.11 Comm | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002716 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860 -415.20054 -415.20054 -164.72346 -266.05163 -74.698134 -153.4206 -415.20054 0 1867 -415.20156 -415.20156 123.20152 224.27497 33.461662 111.86794 -415.20156 0 Loop time of 0.025064 on 1 procs for 7 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20054027 -415.201559654 -415.201559654 Force two-norm initial, final = 0.395295 0.308932 Force max component initial, final = 0.320912 0.270561 Final line search alpha, max atom move = 1.10449e-07 2.98831e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021973 | 0.021973 | 0.021973 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002403 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867 -415.20748 -415.20748 19.666329 44.906821 3.0146248 11.077542 -415.20748 0 1868 -415.20748 -415.20748 19.666329 44.906821 3.0146248 11.077542 -415.20748 0 Loop time of 0.0164368 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207481152 -415.207481152 -415.207481152 Force two-norm initial, final = 0.080217 0.080217 Force max component initial, final = 0.0541455 0.0541455 Final line search alpha, max atom move = 1.40905e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014547 | 0.014547 | 0.014547 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001439 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868 -415.20685 -415.20685 55.540953 81.056641 44.970448 40.595769 -415.20685 0 1869 -415.20685 -415.20685 55.540953 81.056641 44.970448 40.595769 -415.20685 0 Loop time of 0.0187759 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.206849593 -415.206849593 -415.206849593 Force two-norm initial, final = 0.132749 0.132749 Force max component initial, final = 0.0977325 0.0977325 Final line search alpha, max atom move = 3.9032e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016458 | 0.016458 | 0.016458 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.20 Other | | 0.001784 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869 -415.19692 -415.19692 223.71187 319.25818 147.42024 204.4572 -415.19692 0 1870 -415.19692 -415.19692 223.71187 319.25818 147.42024 204.4572 -415.19692 0 Loop time of 0.01896 on 1 procs for 1 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196915733 -415.196915733 -415.196915733 Force two-norm initial, final = 0.494838 0.494838 Force max component initial, final = 0.384939 0.384939 Final line search alpha, max atom move = 4.95493e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016764 | 0.016764 | 0.016764 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001653 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870 -415.17561 -415.17561 463.20409 645.3637 280.80533 463.44322 -415.17561 0 1878 -415.17779 -415.17779 32.523165 37.210876 29.587235 30.771383 -415.17779 0 Loop time of 0.020694 on 1 procs for 8 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175608027 -415.17778957 -415.17778957 Force two-norm initial, final = 1.0278 0.0986493 Force max component initial, final = 0.778135 0.0448693 Final line search alpha, max atom move = 6.71723e-07 3.01398e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017816 | 0.017816 | 0.017816 | 0.0 | 86.09 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 3.47 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.07 Other | | 0.001556 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878 -415.14804 -415.14804 277.1073 328.30191 169.66127 333.35871 -415.14804 0 1884 -415.14807 -415.14807 34.024497 67.851881 -42.370746 76.592355 -415.14807 0 Loop time of 0.0335 on 1 procs for 6 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148041199 -415.148067862 -415.148067862 Force two-norm initial, final = 0.614053 0.185324 Force max component initial, final = 0.402176 0.0924208 Final line search alpha, max atom move = 2.06377e-07 1.90735e-08 Iterations, force evaluations = 6 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024829 | 0.024829 | 0.024829 | 0.0 | 74.12 Neigh | 0.0050638 | 0.0050638 | 0.0050638 | 0.0 | 15.12 Comm | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002484 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884 -415.10703 -415.10703 242.45786 254.44217 81.619406 391.31201 -415.10703 0 1900 -415.11554 -415.11554 -178.26069 -149.57148 -60.333938 -324.87666 -415.11554 0 1932 -415.11952 -415.11952 5.5200629 5.1847406 1.221725 10.153723 -415.11952 0 Loop time of 0.091301 on 1 procs for 48 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10703423 -415.119520871 -415.119520871 Force two-norm initial, final = 0.624139 0.0329516 Force max component initial, final = 0.472247 0.0122559 Final line search alpha, max atom move = 6.2251e-06 7.62939e-08 Iterations, force evaluations = 48 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056125 | 0.056125 | 0.056125 | 0.0 | 61.47 Neigh | 0.026097 | 0.026097 | 0.026097 | 0.0 | 28.58 Comm | 0.0034294 | 0.0034294 | 0.0034294 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.09 Other | | 0.005552 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932 -415.07699 -415.07699 176.07646 72.006053 120.62601 335.59731 -415.07699 0 1958 -415.0789 -415.0789 -6.1242376 -28.403675 -26.784698 36.81566 -415.0789 0 Loop time of 0.067045 on 1 procs for 26 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.076988914 -415.078895415 -415.078895415 Force two-norm initial, final = 0.455811 0.0725446 Force max component initial, final = 0.405168 0.0444483 Final line search alpha, max atom move = 1.75496e-06 7.80052e-08 Iterations, force evaluations = 26 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043139 | 0.043139 | 0.043139 | 0.0 | 64.34 Neigh | 0.016963 | 0.016963 | 0.016963 | 0.0 | 25.30 Comm | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.004372 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958 -415.0301 -415.0301 120.58021 -74.720865 78.415961 358.04554 -415.0301 0 1967 -415.03215 -415.03215 109.88773 35.892689 99.600099 194.1704 -415.03215 0 Loop time of 0.0249491 on 1 procs for 9 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030100453 -415.032154262 -415.032154262 Force two-norm initial, final = 0.474643 0.279004 Force max component initial, final = 0.432393 0.234445 Final line search alpha, max atom move = 1.24643e-07 2.92219e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018081 | 0.018081 | 0.018081 | 0.0 | 72.47 Neigh | 0.0043402 | 0.0043402 | 0.0043402 | 0.0 | 17.40 Comm | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001652 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967 -414.97978 -414.97978 208.22098 -81.797322 193.44093 513.01932 -414.97978 0 1978 -414.9837 -414.9837 111.75629 134.80167 152.78406 47.683142 -414.9837 0 Loop time of 0.038532 on 1 procs for 11 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.979782664 -414.983698962 -414.983698962 Force two-norm initial, final = 0.68079 0.259563 Force max component initial, final = 0.619602 0.18457 Final line search alpha, max atom move = 1.06199e-07 1.96011e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028249 | 0.028249 | 0.028249 | 0.0 | 73.31 Neigh | 0.005959 | 0.005959 | 0.005959 | 0.0 | 15.47 Comm | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002994 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978 -414.93034 -414.93034 219.60528 23.078132 236.4747 399.263 -414.93034 0 2000 -414.93632 -414.93632 -204.73145 -33.818731 -278.47295 -301.90266 -414.93632 0 2004 -414.93644 -414.93644 -0.18721408 -35.787478 13.137415 22.088421 -414.93644 0 Loop time of 0.0503228 on 1 procs for 26 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.930335223 -414.936439913 -414.936439913 Force two-norm initial, final = 0.586122 0.0712366 Force max component initial, final = 0.482328 0.0432617 Final line search alpha, max atom move = 1.80781e-06 7.82091e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033851 | 0.033851 | 0.033851 | 0.0 | 67.27 Neigh | 0.011211 | 0.011211 | 0.011211 | 0.0 | 22.28 Comm | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003345 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004 -414.88887 -414.88887 157.85243 -41.479646 88.606351 426.43059 -414.88887 0 2035 -414.89463 -414.89463 1.1127777 23.861561 4.5098609 -25.033088 -414.89463 0 Loop time of 0.066457 on 1 procs for 31 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888869038 -414.894627692 -414.894627692 Force two-norm initial, final = 0.5514 0.0777265 Force max component initial, final = 0.515384 0.0302441 Final line search alpha, max atom move = 1.18121e-06 3.57247e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041472 | 0.041472 | 0.041472 | 0.0 | 62.40 Neigh | 0.018274 | 0.018274 | 0.018274 | 0.0 | 27.50 Comm | 0.0024796 | 0.0024796 | 0.0024796 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004183 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035 -414.85804 -414.85804 212.95213 143.79237 74.829355 420.23466 -414.85804 0 2087 -414.87181 -414.87181 49.985137 60.35786 44.486488 45.111064 -414.87181 0 Loop time of 0.0895629 on 1 procs for 52 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858037897 -414.871813336 -414.871813336 Force two-norm initial, final = 0.57301 0.116591 Force max component initial, final = 0.508112 0.0730185 Final line search alpha, max atom move = 8.14859e-07 5.94998e-08 Iterations, force evaluations = 52 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057798 | 0.057798 | 0.057798 | 0.0 | 64.53 Neigh | 0.022518 | 0.022518 | 0.022518 | 0.0 | 25.14 Comm | 0.0032945 | 0.0032945 | 0.0032945 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.12 Other | | 0.005841 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087 -414.85281 -414.85281 274.12147 238.48501 109.55236 474.32703 -414.85281 0 2100 -414.85701 -414.85701 -35.112304 -51.437874 -39.142308 -14.756729 -414.85701 0 2107 -414.85766 -414.85766 36.640776 -15.399841 97.220445 28.101725 -414.85766 0 Loop time of 0.0522749 on 1 procs for 20 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.852806421 -414.857656389 -414.857656389 Force two-norm initial, final = 0.672891 0.142565 Force max component initial, final = 0.573815 0.117715 Final line search alpha, max atom move = 3.40252e-07 4.00526e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034245 | 0.034245 | 0.034245 | 0.0 | 65.51 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 23.72 Comm | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 3.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003665 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107 -414.85186 -414.85186 227.21128 145.4728 152.28041 383.88063 -414.85186 0 2128 -414.85634 -414.85634 65.766965 104.63278 -5.5160556 98.184173 -414.85634 0 Loop time of 0.04849 on 1 procs for 21 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.851859352 -414.856342931 -414.856342931 Force two-norm initial, final = 0.542346 0.185226 Force max component initial, final = 0.464655 0.126708 Final line search alpha, max atom move = 3.01061e-07 3.8147e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031657 | 0.031657 | 0.031657 | 0.0 | 65.29 Neigh | 0.01193 | 0.01193 | 0.01193 | 0.0 | 24.60 Comm | 0.001735 | 0.001735 | 0.001735 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003126 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128 -414.8586 -414.8586 208.77588 230.36058 34.66389 361.30316 -414.8586 0 2136 -414.86008 -414.86008 12.210845 10.612409 11.641041 14.379085 -414.86008 0 Loop time of 0.0365491 on 1 procs for 8 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858600356 -414.860079675 -414.860079675 Force two-norm initial, final = 0.531279 0.0832064 Force max component initial, final = 0.437486 0.0201479 Final line search alpha, max atom move = 1.09556e-06 2.20732e-08 Iterations, force evaluations = 8 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025633 | 0.025633 | 0.025633 | 0.0 | 70.13 Neigh | 0.0070207 | 0.0070207 | 0.0070207 | 0.0 | 19.21 Comm | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002626 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136 -414.86508 -414.86508 105.49803 98.443071 35.406799 182.64423 -414.86508 0 2200 -414.86984 -414.86984 30.582312 47.119692 46.660397 -2.0331517 -414.86984 0 2206 -414.86984 -414.86984 30.582312 47.119692 46.660397 -2.0331517 -414.86984 0 Loop time of 0.190072 on 1 procs for 70 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -414.865075487 -414.869836836 -414.869836836 Force two-norm initial, final = 0.271373 0.0929319 Force max component initial, final = 0.221231 0.0570835 Final line search alpha, max atom move = 0.0109489 0.000625 Iterations, force evaluations = 70 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14637 | 0.14637 | 0.14637 | 0.0 | 77.01 Neigh | 0.021778 | 0.021778 | 0.021778 | 0.0 | 11.46 Comm | 0.0061154 | 0.0061154 | 0.0061154 | 0.0 | 3.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.09 Other | | 0.01562 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206 -414.87389 -414.87389 71.742664 90.254303 54.084469 70.88922 -414.87389 0 2207 -414.87389 -414.87389 71.742664 90.254303 54.084469 70.88922 -414.87389 0 Loop time of 0.014497 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.873892676 -414.873892676 -414.873892676 Force two-norm initial, final = 0.162419 0.162419 Force max component initial, final = 0.10934 0.10934 Final line search alpha, max atom move = 3.48884e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01236 | 0.01236 | 0.01236 | 0.0 | 85.26 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 4.77 Comm | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001027 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207 -414.87395 -414.87395 71.637462 95.216956 49.464344 70.231088 -414.87395 0 2227 -414.87395 -414.87395 64.789184 87.558815 42.92801 63.880728 -414.87395 0 Loop time of 0.0706849 on 1 procs for 20 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87394984 -414.873950709 -414.873950709 Force two-norm initial, final = 0.163979 0.150662 Force max component initial, final = 0.115352 0.106075 Final line search alpha, max atom move = 3.59623e-07 3.8147e-08 Iterations, force evaluations = 20 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058996 | 0.058996 | 0.058996 | 0.0 | 83.46 Neigh | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 3.10 Comm | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.10 Other | | 0.007344 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227 -414.86993 -414.86993 23.857318 54.000209 26.367976 -8.7962303 -414.86993 0 2228 -414.86993 -414.86993 23.857318 54.000209 26.367976 -8.7962303 -414.86993 0 Loop time of 0.0177491 on 1 procs for 1 steps with 116 atoms 112.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869928958 -414.869928958 -414.869928958 Force two-norm initial, final = 0.087105 0.087105 Force max component initial, final = 0.06542 0.06542 Final line search alpha, max atom move = 1.16622e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01569 | 0.01569 | 0.01569 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001544 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228 -414.86355 -414.86355 -56.204289 -13.646389 -3.0164844 -151.94999 -414.86355 0 2230 -414.86356 -414.86356 50.045304 76.183225 81.507406 -7.5547186 -414.86356 0 Loop time of 0.016984 on 1 procs for 2 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86354902 -414.86356341 -414.86356341 Force two-norm initial, final = 0.193698 0.147334 Force max component initial, final = 0.184084 0.0987303 Final line search alpha, max atom move = 3.80716e-07 3.75882e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013746 | 0.013746 | 0.013746 | 0.0 | 80.94 Neigh | 0.001411 | 0.001411 | 0.001411 | 0.0 | 8.31 Comm | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001283 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230 -414.85759 -414.85759 -66.20875 -20.925446 39.480175 -217.18098 -414.85759 0 2277 -414.86394 -414.86394 34.741045 36.443455 1.7595905 66.02009 -414.86394 0 Loop time of 0.0849831 on 1 procs for 47 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857590975 -414.86394136 -414.86394136 Force two-norm initial, final = 0.288106 0.103341 Force max component initial, final = 0.263072 0.0799865 Final line search alpha, max atom move = 8.49381e-07 6.7939e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055605 | 0.055605 | 0.055605 | 0.0 | 65.43 Neigh | 0.020248 | 0.020248 | 0.020248 | 0.0 | 23.83 Comm | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005949 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 43 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277 -414.86265 -414.86265 -124.69205 -98.926435 -54.768818 -220.38089 -414.86265 0 2285 -414.86364 -414.86364 80.829196 85.200994 56.595958 100.69063 -414.86364 0 Loop time of 0.0325038 on 1 procs for 8 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862652067 -414.863641684 -414.863641684 Force two-norm initial, final = 0.314398 0.177551 Force max component initial, final = 0.266867 0.121929 Final line search alpha, max atom move = 3.12862e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022633 | 0.022633 | 0.022633 | 0.0 | 69.63 Neigh | 0.0063949 | 0.0063949 | 0.0063949 | 0.0 | 19.67 Comm | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.12 Other | | 0.002292 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285 -414.86957 -414.86957 -112.43109 -81.440904 -10.586511 -245.26586 -414.86957 0 2300 -414.87228 -414.87228 -17.260959 -15.911879 -30.821088 -5.0499093 -414.87228 0 2302 -414.8723 -414.8723 16.312623 20.938266 -7.9968802 35.996483 -414.8723 0 Loop time of 0.0443931 on 1 procs for 17 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869574076 -414.872295069 -414.872295069 Force two-norm initial, final = 0.334978 0.0648028 Force max component initial, final = 0.296898 0.0435781 Final line search alpha, max atom move = 1.5524e-06 6.76504e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032334 | 0.032334 | 0.032334 | 0.0 | 72.84 Neigh | 0.0072262 | 0.0072262 | 0.0072262 | 0.0 | 16.28 Comm | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 3.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.003214 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2302 -414.88883 -414.88883 -192.73697 -143.73267 -83.668438 -350.80981 -414.88883 0 2315 -414.89277 -414.89277 66.847291 81.452906 69.638405 49.450562 -414.89277 0 Loop time of 0.030246 on 1 procs for 13 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888833052 -414.892770925 -414.892770925 Force two-norm initial, final = 0.492 0.157045 Force max component initial, final = 0.424524 0.0985261 Final line search alpha, max atom move = 3.70714e-07 3.6525e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022443 | 0.022443 | 0.022443 | 0.0 | 74.20 Neigh | 0.0046997 | 0.0046997 | 0.0046997 | 0.0 | 15.54 Comm | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002034 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315 -414.91932 -414.91932 -119.82346 -10.058071 -14.404947 -335.00737 -414.91932 0 2384 -414.92425 -414.92425 62.758072 68.333947 55.525877 64.414393 -414.92425 0 Loop time of 0.202537 on 1 procs for 69 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -414.919321865 -414.924247195 -414.924247195 Force two-norm initial, final = 0.43919 0.169418 Force max component initial, final = 0.405191 0.0826057 Final line search alpha, max atom move = 0.0302643 0.0025 Iterations, force evaluations = 69 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12226 | 0.12226 | 0.12226 | 0.0 | 60.37 Neigh | 0.057717 | 0.057717 | 0.057717 | 0.0 | 28.50 Comm | 0.0080585 | 0.0080585 | 0.0080585 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.08 Other | | 0.01434 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 127 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2384 -414.95825 -414.95825 -81.37741 89.477138 -39.741771 -293.8676 -414.95825 0 2395 -414.96346 -414.96346 46.431861 131.56861 32.251445 -24.524472 -414.96346 0 Loop time of 0.0361149 on 1 procs for 11 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958247329 -414.96346158 -414.96346158 Force two-norm initial, final = 0.396487 0.207006 Force max component initial, final = 0.355271 0.158977 Final line search alpha, max atom move = 1.39931e-07 2.22459e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02563 | 0.02563 | 0.02563 | 0.0 | 70.97 Neigh | 0.0065682 | 0.0065682 | 0.0065682 | 0.0 | 18.19 Comm | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002627 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2395 -414.99884 -414.99884 -84.165481 191.06416 -76.30462 -367.25598 -414.99884 0 2400 -414.99989 -414.99989 -187.01164 184.06026 -172.67409 -572.4211 -414.99989 0 2455 -415.0128 -415.0128 4.8007577 8.4480207 -22.091169 28.045422 -415.0128 0 Loop time of 0.121856 on 1 procs for 60 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.99884205 -415.012799782 -415.012799782 Force two-norm initial, final = 0.534587 0.0605404 Force max component initial, final = 0.443832 0.0339225 Final line search alpha, max atom move = 2.24907e-06 7.62939e-08 Iterations, force evaluations = 60 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071564 | 0.071564 | 0.071564 | 0.0 | 58.73 Neigh | 0.037122 | 0.037122 | 0.037122 | 0.0 | 30.46 Comm | 0.0048523 | 0.0048523 | 0.0048523 | 0.0 | 3.98 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.08 Other | | 0.008203 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 74 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2455 -415.04879 -415.04879 -155.45276 13.814769 -141.77771 -338.39535 -415.04879 0 2470 -415.0521 -415.0521 15.2606 14.65278 13.836051 17.292969 -415.0521 0 Loop time of 0.0398431 on 1 procs for 15 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.0487891 -415.052101912 -415.052101912 Force two-norm initial, final = 0.462833 0.0907149 Force max component initial, final = 0.408734 0.0217634 Final line search alpha, max atom move = 9.71825e-07 2.11502e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027423 | 0.027423 | 0.027423 | 0.0 | 68.83 Neigh | 0.0082643 | 0.0082643 | 0.0082643 | 0.0 | 20.74 Comm | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002747 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2470 -415.08294 -415.08294 -191.14099 -90.933219 -117.40646 -365.0833 -415.08294 0 2486 -415.08816 -415.08816 151.7646 95.197065 162.46423 197.6325 -415.08816 0 Loop time of 0.0441749 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.082936473 -415.088161869 -415.088161869 Force two-norm initial, final = 0.508671 0.347239 Force max component initial, final = 0.440807 0.238675 Final line search alpha, max atom move = 6.16484e-08 1.47139e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030482 | 0.030482 | 0.030482 | 0.0 | 69.00 Neigh | 0.0090437 | 0.0090437 | 0.0090437 | 0.0 | 20.47 Comm | 0.001538 | 0.001538 | 0.001538 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.12 Other | | 0.00306 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2486 -415.11371 -415.11371 -104.86174 -133.60901 19.156153 -200.13237 -415.11371 0 2500 -415.12115 -415.12115 -142.81442 -362.32358 204.70583 -270.8255 -415.12115 0 2517 -415.12579 -415.12579 43.668327 9.0337975 90.489122 31.48206 -415.12579 0 Loop time of 0.0586479 on 1 procs for 31 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113709348 -415.125788101 -415.125788101 Force two-norm initial, final = 0.357496 0.152874 Force max component initial, final = 0.241495 0.109129 Final line search alpha, max atom move = 3.02185e-07 3.29772e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045658 | 0.045658 | 0.045658 | 0.0 | 77.85 Neigh | 0.0062854 | 0.0062854 | 0.0062854 | 0.0 | 10.72 Comm | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 3.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004817 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2517 -415.14952 -415.14952 -254.19719 -323.58545 -55.039344 -383.96677 -415.14952 0 2525 -415.15379 -415.15379 -138.50486 -125.47252 -152.47288 -137.56918 -415.15379 0 Loop time of 0.024514 on 1 procs for 8 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149517048 -415.153794354 -415.153794354 Force two-norm initial, final = 0.630995 0.316147 Force max component initial, final = 0.463099 0.183787 Final line search alpha, max atom move = 1.04196e-07 1.91499e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019012 | 0.019012 | 0.019012 | 0.0 | 77.56 Neigh | 0.0029268 | 0.0029268 | 0.0029268 | 0.0 | 11.94 Comm | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001787 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2525 -415.17088 -415.17088 -425.47355 -487.19985 -287.58842 -501.63238 -415.17088 0 2595 -415.21173 -415.21173 51.106079 -17.972824 74.584393 96.706667 -415.21173 0 Loop time of 0.126744 on 1 procs for 70 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170879868 -415.211731568 -415.211731568 Force two-norm initial, final = 0.928681 0.162541 Force max component initial, final = 0.604863 0.116695 Final line search alpha, max atom move = 3.26896e-07 3.8147e-08 Iterations, force evaluations = 70 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0797 | 0.0797 | 0.0797 | 0.0 | 62.88 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 25.89 Comm | 0.00477 | 0.00477 | 0.00477 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.08 Other | | 0.009353 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2595 -415.22972 -415.22972 -153.15779 -297.11272 14.509652 -176.8703 -415.22972 0 2599 -415.22998 -415.22998 59.974893 130.59781 -24.12215 73.449017 -415.22998 0 Loop time of 0.0179498 on 1 procs for 4 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.229718688 -415.229981348 -415.229981348 Force two-norm initial, final = 0.42901 0.207807 Force max component initial, final = 0.357787 0.1573 Final line search alpha, max atom move = 2.64256e-07 4.15675e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015928 | 0.015928 | 0.015928 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001519 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2599 -415.23249 -415.23249 11.46487 41.542616 -21.467419 14.319412 -415.23249 0 2600 -415.2325 -415.2325 -44.029599 -48.104527 -40.112846 -43.871425 -415.2325 0 2608 -415.23355 -415.23355 71.516906 32.399079 117.22445 64.927184 -415.23355 0 Loop time of 0.0254979 on 1 procs for 9 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.232489984 -415.233553518 -415.233553518 Force two-norm initial, final = 0.125499 0.177682 Force max component initial, final = 0.0500121 0.141135 Final line search alpha, max atom move = 2.70288e-07 3.8147e-08 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022604 | 0.022604 | 0.022604 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 2.64 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002182 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2608 -415.22086 -415.22086 210.78074 101.74537 283.25947 247.33737 -415.22086 0 2609 -415.22086 -415.22086 210.78074 101.74537 283.25947 247.33737 -415.22086 0 Loop time of 0.023227 on 1 procs for 1 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.220857669 -415.220857669 -415.220857669 Force two-norm initial, final = 0.47721 0.47721 Force max component initial, final = 0.340978 0.340978 Final line search alpha, max atom move = 2.79688e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019286 | 0.019286 | 0.019286 | 0.0 | 83.03 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 4.85 Comm | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.002107 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2609 -415.20732 -415.20732 324.70513 206.85926 358.85047 408.40567 -415.20732 0 2612 -415.20732 -415.20732 324.60146 206.7636 358.74353 408.29726 -415.20732 0 Loop time of 0.049957 on 1 procs for 3 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207323399 -415.207323458 -415.207323458 Force two-norm initial, final = 0.711849 0.711641 Force max component initial, final = 0.491624 0.491494 Final line search alpha, max atom move = 1.94036e-08 9.53674e-09 Iterations, force evaluations = 3 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04216 | 0.04216 | 0.04216 | 0.0 | 84.39 Neigh | 0.0021307 | 0.0021307 | 0.0021307 | 0.0 | 4.27 Comm | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.0042 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3671 ave 3671 max 3671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2612 -415.18481 -415.18481 536.13417 417.18844 477.43932 713.77474 -415.18481 0 2614 -415.18486 -415.18486 360.80028 249.95053 305.29359 527.15672 -415.18486 0 Loop time of 0.0203881 on 1 procs for 2 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.184812759 -415.184858811 -415.184858811 Force two-norm initial, final = 1.16747 0.81892 Force max component initial, final = 0.859217 0.634654 Final line search alpha, max atom move = 1.50267e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016704 | 0.016704 | 0.016704 | 0.0 | 81.93 Neigh | 0.00144 | 0.00144 | 0.00144 | 0.0 | 7.06 Comm | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001606 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2614 -415.15803 -415.15803 596.28398 440.37574 446.73211 901.7441 -415.15803 0 2618 -415.1581 -415.1581 237.18184 104.37345 108.52456 498.64751 -415.1581 0 Loop time of 0.023262 on 1 procs for 4 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158034789 -415.158097834 -415.158097834 Force two-norm initial, final = 1.35524 0.693388 Force max component initial, final = 1.08574 0.60053 Final line search alpha, max atom move = 1.58805e-08 9.53674e-09 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017428 | 0.017428 | 0.017428 | 0.0 | 74.92 Neigh | 0.0033989 | 0.0033989 | 0.0033989 | 0.0 | 14.61 Comm | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001652 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2618 -415.13067 -415.13067 450.54345 206.27455 251.75258 893.60323 -415.13067 0 2632 -415.14663 -415.14663 63.5109 90.17287 71.07203 29.2878 -415.14663 0 Loop time of 0.04529 on 1 procs for 14 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130671088 -415.146628369 -415.146628369 Force two-norm initial, final = 1.20729 0.191461 Force max component initial, final = 1.07645 0.108716 Final line search alpha, max atom move = 2.06232e-07 2.24206e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029047 | 0.029047 | 0.029047 | 0.0 | 64.14 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 25.15 Comm | 0.001646 | 0.001646 | 0.001646 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003168 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 25 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2632 -415.12678 -415.12678 245.91604 129.68548 195.47554 412.58709 -415.12678 0 2633 -415.12678 -415.12678 245.91604 129.68548 195.47554 412.58709 -415.12678 0 Loop time of 0.022522 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12677899 -415.12677899 -415.12677899 Force two-norm initial, final = 0.601735 0.601735 Force max component initial, final = 0.497349 0.497349 Final line search alpha, max atom move = 1.91751e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019098 | 0.019098 | 0.019098 | 0.0 | 84.80 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.20 Comm | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002036 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2633 -415.11 -415.11 400.30464 126.54894 297.22881 777.13617 -415.11 0 2645 -415.11004 -415.11004 206.31304 -36.287422 113.03541 542.19112 -415.11004 0 Loop time of 0.0439091 on 1 procs for 12 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110001794 -415.110038839 -415.110038839 Force two-norm initial, final = 1.04298 0.71158 Force max component initial, final = 0.936791 0.653639 Final line search alpha, max atom move = 1.45902e-08 9.53674e-09 Iterations, force evaluations = 12 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029673 | 0.029673 | 0.029673 | 0.0 | 67.58 Neigh | 0.0097301 | 0.0097301 | 0.0097301 | 0.0 | 22.16 Comm | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002907 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2645 -415.09785 -415.09785 338.46829 -43.640604 182.82427 876.22119 -415.09785 0 2667 -415.11685 -415.11685 43.919667 36.281223 51.443216 44.034563 -415.11685 0 Loop time of 0.0540228 on 1 procs for 22 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09785319 -415.116847406 -415.116847406 Force two-norm initial, final = 1.11846 0.182388 Force max component initial, final = 1.05651 0.0620915 Final line search alpha, max atom move = 3.07184e-07 1.90735e-08 Iterations, force evaluations = 22 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037277 | 0.037277 | 0.037277 | 0.0 | 69.00 Neigh | 0.010774 | 0.010774 | 0.010774 | 0.0 | 19.94 Comm | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.003994 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 23 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2667 -415.11419 -415.11419 139.90335 52.871721 84.363882 282.47444 -415.11419 0 2668 -415.11419 -415.11419 139.90335 52.871721 84.363882 282.47444 -415.11419 0 Loop time of 0.0223348 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11419074 -415.11419074 -415.11419074 Force two-norm initial, final = 0.398558 0.398558 Force max component initial, final = 0.340812 0.340812 Final line search alpha, max atom move = 5.59649e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018814 | 0.018814 | 0.018814 | 0.0 | 84.24 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 3.68 Comm | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002033 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2668 -415.1162 -415.1162 212.09757 86.556833 80.354274 469.38161 -415.1162 0 2669 -415.1162 -415.1162 212.09757 86.556833 80.354274 469.38161 -415.1162 0 Loop time of 0.0182052 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.116199854 -415.116199854 -415.116199854 Force two-norm initial, final = 0.611922 0.611922 Force max component initial, final = 0.566319 0.566319 Final line search alpha, max atom move = 1.68399e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015173 | 0.015173 | 0.015173 | 0.0 | 83.34 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 5.97 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001407 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2669 -415.12266 -415.12266 254.89977 127.95444 40.76425 595.98063 -415.12266 0 2673 -415.12288 -415.12288 95.801686 91.460102 86.121601 109.82335 -415.12288 0 Loop time of 0.027945 on 1 procs for 4 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122657391 -415.122883629 -415.122883629 Force two-norm initial, final = 0.762978 0.279968 Force max component initial, final = 0.719064 0.132441 Final line search alpha, max atom move = 8.02574e-08 1.06293e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020876 | 0.020876 | 0.020876 | 0.0 | 74.70 Neigh | 0.0039823 | 0.0039823 | 0.0039823 | 0.0 | 14.25 Comm | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002128 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2673 -415.13303 -415.13303 98.545387 114.96384 16.485801 164.18652 -415.13303 0 2674 -415.13303 -415.13303 98.545387 114.96384 16.485801 164.18652 -415.13303 0 Loop time of 0.018182 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133027598 -415.133027598 -415.133027598 Force two-norm initial, final = 0.319541 0.319541 Force max component initial, final = 0.198141 0.198141 Final line search alpha, max atom move = 9.62622e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015267 | 0.015267 | 0.015267 | 0.0 | 83.97 Neigh | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 5.19 Comm | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.001412 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2674 -415.14537 -415.14537 49.687639 81.265297 -74.184289 141.98191 -415.14537 0 2675 -415.14537 -415.14537 49.687639 81.265297 -74.184289 141.98191 -415.14537 0 Loop time of 0.0186579 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145369486 -415.145369486 -415.145369486 Force two-norm initial, final = 0.312165 0.312165 Force max component initial, final = 0.171344 0.171344 Final line search alpha, max atom move = 1.11317e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015541 | 0.015541 | 0.015541 | 0.0 | 83.29 Neigh | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 5.64 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001493 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2675 -415.1582 -415.1582 -59.155141 -49.143846 -171.90802 43.586444 -415.1582 0 2694 -415.16724 -415.16724 28.141444 33.151158 13.211275 38.0619 -415.16724 0 Loop time of 0.053463 on 1 procs for 19 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158197036 -415.167242057 -415.167242057 Force two-norm initial, final = 0.336205 0.11049 Force max component initial, final = 0.207459 0.0459241 Final line search alpha, max atom move = 8.30652e-07 3.8147e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037952 | 0.037952 | 0.037952 | 0.0 | 70.99 Neigh | 0.0093446 | 0.0093446 | 0.0093446 | 0.0 | 17.48 Comm | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.004237 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2694 -415.17969 -415.17969 -133.52375 -198.4999 -76.894712 -125.17663 -415.17969 0 2700 -415.18104 -415.18104 137.80719 213.23762 76.490536 123.6934 -415.18104 0 2741 -415.18188 -415.18188 55.971386 105.03867 19.280634 43.594852 -415.18188 0 Loop time of 0.093801 on 1 procs for 47 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.179688365 -415.181882083 -415.181882083 Force two-norm initial, final = 0.31171 0.153915 Force max component initial, final = 0.239512 0.126746 Final line search alpha, max atom move = 0.0197245 0.0025 Iterations, force evaluations = 47 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081514 | 0.081514 | 0.081514 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034268 | 0.0034268 | 0.0034268 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.11 Other | | 0.008736 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2741 -415.19247 -415.19247 -107.13346 -155.29651 -44.521097 -121.58277 -415.19247 0 2751 -415.19334 -415.19334 47.678173 58.697293 35.090936 49.246288 -415.19334 0 Loop time of 0.026593 on 1 procs for 10 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.192474723 -415.193337009 -415.193337009 Force two-norm initial, final = 0.259238 0.115679 Force max component initial, final = 0.187332 0.0708049 Final line search alpha, max atom move = 8.20302e-07 5.80814e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022594 | 0.022594 | 0.022594 | 0.0 | 84.96 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 2.76 Comm | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002449 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2751 -415.20073 -415.20073 -46.435021 -99.446806 11.103894 -50.962151 -415.20073 0 2760 -415.20122 -415.20122 12.763596 36.317001 -0.57731766 2.551106 -415.20122 0 Loop time of 0.028825 on 1 procs for 9 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.200728102 -415.201221698 -415.201221698 Force two-norm initial, final = 0.147577 0.0688431 Force max component initial, final = 0.119935 0.0438038 Final line search alpha, max atom move = 1.74172e-06 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023295 | 0.023295 | 0.023295 | 0.0 | 80.82 Neigh | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 7.67 Comm | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002428 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2760 -415.20203 -415.20203 39.116443 74.147212 24.963938 18.238178 -415.20203 0 2761 -415.20203 -415.20203 39.116443 74.147212 24.963938 18.238178 -415.20203 0 Loop time of 0.012502 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20202654 -415.20202654 -415.20202654 Force two-norm initial, final = 0.111235 0.111235 Force max component initial, final = 0.0894166 0.0894166 Final line search alpha, max atom move = 8.53241e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011197 | 0.011197 | 0.011197 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.13 Other | | 0.0009627 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761 -415.19315 -415.19315 180.30593 290.8348 95.651909 154.43109 -415.19315 0 2780 -415.19437 -415.19437 14.197714 39.996149 -12.222766 14.819758 -415.19437 0 Loop time of 0.0307128 on 1 procs for 19 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.193147374 -415.194369043 -415.194369043 Force two-norm initial, final = 0.422762 0.0688131 Force max component initial, final = 0.350727 0.0482321 Final line search alpha, max atom move = 1.75445e-06 8.46208e-08 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026256 | 0.026256 | 0.026256 | 0.0 | 85.49 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 2.36 Comm | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002915 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2780 -415.17541 -415.17541 221.39595 336.48613 86.533825 241.16789 -415.17541 0 2800 -415.17709 -415.17709 -16.92874 -18.251973 -23.588345 -8.9459017 -415.17709 0 Loop time of 0.042377 on 1 procs for 20 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175406411 -415.177085945 -415.177085945 Force two-norm initial, final = 0.51881 0.0547251 Force max component initial, final = 0.40587 0.028464 Final line search alpha, max atom move = 4.22182e-06 1.2017e-07 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031843 | 0.031843 | 0.031843 | 0.0 | 75.14 Neigh | 0.0060124 | 0.0060124 | 0.0060124 | 0.0 | 14.19 Comm | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.003141 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2800 -415.14889 -415.14889 201.12587 254.51244 82.410712 266.45447 -415.14889 0 2855 -415.15253 -415.15253 28.424105 42.385655 30.504165 12.382495 -415.15253 0 Loop time of 0.115378 on 1 procs for 55 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148891484 -415.152534946 -415.152534946 Force two-norm initial, final = 0.46935 0.0708955 Force max component initial, final = 0.321504 0.0511477 Final line search alpha, max atom move = 1.49164e-06 7.62939e-08 Iterations, force evaluations = 55 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08652 | 0.08652 | 0.08652 | 0.0 | 74.99 Neigh | 0.015233 | 0.015233 | 0.015233 | 0.0 | 13.20 Comm | 0.003871 | 0.003871 | 0.003871 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.09 Other | | 0.009654 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2855 -415.11677 -415.11677 219.347 220.51775 129.3389 308.18436 -415.11677 0 2868 -415.11863 -415.11863 9.226034 -3.5419482 13.976599 17.243451 -415.11863 0 Loop time of 0.0379312 on 1 procs for 13 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.116771349 -415.118634342 -415.118634342 Force two-norm initial, final = 0.499688 0.0475328 Force max component initial, final = 0.37195 0.0208134 Final line search alpha, max atom move = 4.22548e-06 8.79464e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026389 | 0.026389 | 0.026389 | 0.0 | 69.57 Neigh | 0.0076053 | 0.0076053 | 0.0076053 | 0.0 | 20.05 Comm | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002623 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2868 -415.07545 -415.07545 157.65961 55.04667 101.80437 316.1278 -415.07545 0 2871 -415.0755 -415.0755 76.139264 102.53121 95.649708 30.23687 -415.0755 0 Loop time of 0.025635 on 1 procs for 3 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.075446593 -415.075498565 -415.075498565 Force two-norm initial, final = 0.432642 0.226331 Force max component initial, final = 0.381655 0.123825 Final line search alpha, max atom move = 1.28316e-07 1.58888e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020495 | 0.020495 | 0.020495 | 0.0 | 79.95 Neigh | 0.0021915 | 0.0021915 | 0.0021915 | 0.0 | 8.55 Comm | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.002132 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2871 -415.02333 -415.02333 182.77663 47.655104 171.9207 328.75407 -415.02333 0 2900 -415.03252 -415.03252 -256.84777 -305.24021 -362.46674 -102.83638 -415.03252 0 2904 -415.03269 -415.03269 14.27254 -0.98284022 -22.550912 66.351371 -415.03269 0 Loop time of 0.0707741 on 1 procs for 33 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.023330598 -415.032686755 -415.032686755 Force two-norm initial, final = 0.526035 0.0970182 Force max component initial, final = 0.396946 0.0801242 Final line search alpha, max atom move = 9.52196e-07 7.62939e-08 Iterations, force evaluations = 33 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044594 | 0.044594 | 0.044594 | 0.0 | 63.01 Neigh | 0.018734 | 0.018734 | 0.018734 | 0.0 | 26.47 Comm | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.004713 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 41 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2904 -414.98068 -414.98068 102.23726 -119.85793 53.529798 373.0399 -414.98068 0 2915 -414.98264 -414.98264 27.974959 -15.470985 15.17599 84.219871 -414.98264 0 Loop time of 0.0320671 on 1 procs for 11 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.980677184 -414.982642162 -414.982642162 Force two-norm initial, final = 0.49317 0.134459 Force max component initial, final = 0.450577 0.101699 Final line search alpha, max atom move = 3.75098e-07 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023108 | 0.023108 | 0.023108 | 0.0 | 72.06 Neigh | 0.0055304 | 0.0055304 | 0.0055304 | 0.0 | 17.25 Comm | 0.001101 | 0.001101 | 0.001101 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002299 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2915 -414.93015 -414.93015 128.6093 -119.88846 88.287777 417.42857 -414.93015 0 2946 -414.93534 -414.93534 17.154132 31.127936 1.3654492 18.969011 -414.93534 0 Loop time of 0.0649102 on 1 procs for 31 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.930152314 -414.935340796 -414.935340796 Force two-norm initial, final = 0.547853 0.0686371 Force max component initial, final = 0.504294 0.0376345 Final line search alpha, max atom move = 2.65095e-06 9.97671e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043518 | 0.043518 | 0.043518 | 0.0 | 67.04 Neigh | 0.01422 | 0.01422 | 0.01422 | 0.0 | 21.91 Comm | 0.0024586 | 0.0024586 | 0.0024586 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.10 Other | | 0.004649 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2946 -414.88762 -414.88762 173.12802 32.498677 73.070443 413.81495 -414.88762 0 2963 -414.89144 -414.89144 81.966085 46.419328 95.999567 103.47936 -414.89144 0 Loop time of 0.043484 on 1 procs for 17 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887623793 -414.891439536 -414.891439536 Force two-norm initial, final = 0.533574 0.191346 Force max component initial, final = 0.500088 0.12502 Final line search alpha, max atom move = 2.31023e-07 2.88824e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027572 | 0.027572 | 0.027572 | 0.0 | 63.41 Neigh | 0.011403 | 0.011403 | 0.011403 | 0.0 | 26.22 Comm | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.00287 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2963 -414.85346 -414.85346 290.59782 169.03066 166.33662 536.42617 -414.85346 0 3000 -414.86541 -414.86541 -57.750014 -92.02639 -53.603008 -27.620643 -414.86541 0 3013 -414.86723 -414.86723 8.168821 44.937731 15.121236 -35.552503 -414.86723 0 Loop time of 0.0892651 on 1 procs for 50 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85346334 -414.867226994 -414.867226994 Force two-norm initial, final = 0.730431 0.0866238 Force max component initial, final = 0.648445 0.0543698 Final line search alpha, max atom move = 1.70987e-06 9.29651e-08 Iterations, force evaluations = 50 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05546 | 0.05546 | 0.05546 | 0.0 | 62.13 Neigh | 0.024653 | 0.024653 | 0.024653 | 0.0 | 27.62 Comm | 0.0033755 | 0.0033755 | 0.0033755 | 0.0 | 3.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.00568 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 54 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3013 -414.84724 -414.84724 230.46864 224.66515 80.824905 385.91587 -414.84724 0 3056 -414.85428 -414.85428 121.63421 50.10886 158.92687 155.86689 -414.85428 0 Loop time of 0.0864201 on 1 procs for 43 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.847236052 -414.854282174 -414.854282174 Force two-norm initial, final = 0.567639 0.281903 Force max component initial, final = 0.466861 0.192393 Final line search alpha, max atom move = 1.02516e-07 1.97233e-08 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054558 | 0.054558 | 0.054558 | 0.0 | 63.13 Neigh | 0.022757 | 0.022757 | 0.022757 | 0.0 | 26.33 Comm | 0.0032213 | 0.0032213 | 0.0032213 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.09 Other | | 0.005803 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 46 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3056 -414.84735 -414.84735 310.54353 211.74649 213.65986 506.22424 -414.84735 0 3060 -414.84748 -414.84748 31.866724 58.841492 50.923405 -14.164724 -414.84748 0 Loop time of 0.021956 on 1 procs for 4 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.847352677 -414.847484428 -414.847484428 Force two-norm initial, final = 0.722084 0.150796 Force max component initial, final = 0.612636 0.0712475 Final line search alpha, max atom move = 5.35415e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017365 | 0.017365 | 0.017365 | 0.0 | 79.09 Neigh | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 10.33 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001631 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3060 -414.8458 -414.8458 188.67826 199.19072 95.132278 271.71178 -414.8458 0 3090 -414.8559 -414.8559 12.815184 -20.210916 40.94124 17.715228 -414.8559 0 Loop time of 0.060884 on 1 procs for 30 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.845797121 -414.85589599 -414.85589599 Force two-norm initial, final = 0.465437 0.10219 Force max component initial, final = 0.328963 0.049595 Final line search alpha, max atom move = 8.00389e-07 3.96953e-08 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037411 | 0.037411 | 0.037411 | 0.0 | 61.45 Neigh | 0.01725 | 0.01725 | 0.01725 | 0.0 | 28.33 Comm | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.003848 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 41 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3090 -414.86003 -414.86003 101.38628 64.033858 62.07024 178.05474 -414.86003 0 3091 -414.86003 -414.86003 101.38628 64.033858 62.07024 178.05474 -414.86003 0 Loop time of 0.019423 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860031232 -414.860031232 -414.860031232 Force two-norm initial, final = 0.256484 0.256484 Force max component initial, final = 0.215667 0.215667 Final line search alpha, max atom move = 1.76879e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016061 | 0.016061 | 0.016061 | 0.0 | 82.69 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 5.52 Comm | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001687 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3091 -414.8628 -414.8628 146.03662 112.1069 69.609395 256.39356 -414.8628 0 3092 -414.8628 -414.8628 146.03662 112.1069 69.609395 256.39356 -414.8628 0 Loop time of 0.01718 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862800224 -414.862800224 -414.862800224 Force two-norm initial, final = 0.362469 0.362469 Force max component initial, final = 0.310554 0.310554 Final line search alpha, max atom move = 6.14176e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014214 | 0.014214 | 0.014214 | 0.0 | 82.73 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 6.28 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001362 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3092 -414.86272 -414.86272 142.34045 114.94718 63.519948 248.55423 -414.86272 0 3093 -414.86272 -414.86272 142.34045 114.94718 63.519948 248.55423 -414.86272 0 Loop time of 0.0188651 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862720854 -414.862720854 -414.862720854 Force two-norm initial, final = 0.353742 0.353742 Force max component initial, final = 0.301059 0.301059 Final line search alpha, max atom move = 6.33547e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015959 | 0.015959 | 0.015959 | 0.0 | 84.60 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 3.72 Comm | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001641 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -414.85981 -414.85981 91.267077 72.781635 43.91641 157.10318 -414.85981 0 3094 -414.85981 -414.85981 91.267077 72.781635 43.91641 157.10318 -414.85981 0 Loop time of 0.0169489 on 1 procs for 1 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859808409 -414.859808409 -414.859808409 Force two-norm initial, final = 0.232595 0.232595 Force max component initial, final = 0.19029 0.19029 Final line search alpha, max atom move = 2.00468e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013963 | 0.013963 | 0.013963 | 0.0 | 82.38 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 6.40 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001348 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3094 -414.85555 -414.85555 -1.9012149 -5.7643676 10.990338 -10.929615 -414.85555 0 3100 -414.85624 -414.85624 10.096526 -12.397693 -10.826639 53.513912 -414.85624 0 Loop time of 0.0240729 on 1 procs for 6 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855547647 -414.856236009 -414.856236009 Force two-norm initial, final = 0.087008 0.104229 Force max component initial, final = 0.0201936 0.0648219 Final line search alpha, max atom move = 5.88489e-07 3.8147e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018958 | 0.018958 | 0.018958 | 0.0 | 78.75 Neigh | 0.002507 | 0.002507 | 0.002507 | 0.0 | 10.41 Comm | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.13 Other | | 0.001799 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3100 -414.85342 -414.85342 -121.81938 -123.25582 -57.371865 -184.83045 -414.85342 0 3156 -414.86224 -414.86224 42.808114 46.277108 38.464809 43.682425 -414.86224 0 Loop time of 0.109212 on 1 procs for 56 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853416264 -414.862238427 -414.862238427 Force two-norm initial, final = 0.289362 0.114542 Force max component initial, final = 0.223863 0.0560377 Final line search alpha, max atom move = 9.20378e-07 5.15759e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066445 | 0.066445 | 0.066445 | 0.0 | 60.84 Neigh | 0.030922 | 0.030922 | 0.030922 | 0.0 | 28.31 Comm | 0.0043616 | 0.0043616 | 0.0043616 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.07 Other | | 0.007409 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 66 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3156 -414.86245 -414.86245 -118.36588 -91.880957 -18.532412 -244.68427 -414.86245 0 3164 -414.86342 -414.86342 0.53921106 -0.41043399 -30.682727 32.710794 -414.86342 0 Loop time of 0.0317018 on 1 procs for 8 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862447924 -414.863419499 -414.863419499 Force two-norm initial, final = 0.333053 0.0760008 Force max component initial, final = 0.296273 0.0396132 Final line search alpha, max atom move = 1.92597e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023219 | 0.023219 | 0.023219 | 0.0 | 73.24 Neigh | 0.0049293 | 0.0049293 | 0.0049293 | 0.0 | 15.55 Comm | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002426 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -414.87068 -414.87068 -192.89514 -168.40966 -98.734454 -311.5413 -414.87068 0 3176 -414.87434 -414.87434 -95.672283 -74.931757 -141.54505 -70.540038 -414.87434 0 Loop time of 0.0382459 on 1 procs for 12 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870678529 -414.874344239 -414.874344239 Force two-norm initial, final = 0.464654 0.218315 Force max component initial, final = 0.377138 0.17126 Final line search alpha, max atom move = 3.42497e-07 5.86561e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027773 | 0.027773 | 0.027773 | 0.0 | 72.62 Neigh | 0.0061884 | 0.0061884 | 0.0061884 | 0.0 | 16.18 Comm | 0.001307 | 0.001307 | 0.001307 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002942 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3176 -414.89276 -414.89276 -303.18423 -236.42557 -218.29897 -454.82815 -414.89276 0 3183 -414.89612 -414.89612 -138.71366 -108.25286 -193.32965 -114.55845 -414.89612 0 Loop time of 0.0272291 on 1 procs for 7 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.892764005 -414.896116312 -414.896116312 Force two-norm initial, final = 0.689658 0.320881 Force max component initial, final = 0.550418 0.23383 Final line search alpha, max atom move = 1.08235e-07 2.53086e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021338 | 0.021338 | 0.021338 | 0.0 | 78.37 Neigh | 0.0028954 | 0.0028954 | 0.0028954 | 0.0 | 10.63 Comm | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002129 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3183 -414.92474 -414.92474 -319.31835 -188.22317 -276.70516 -493.0267 -414.92474 0 3200 -414.93173 -414.93173 -41.799891 -141.25219 17.289904 -1.437386 -414.93173 0 3208 -414.93259 -414.93259 7.0446379 72.56585 -16.729691 -34.702245 -414.93259 0 Loop time of 0.0511551 on 1 procs for 25 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924742435 -414.932590744 -414.932590744 Force two-norm initial, final = 0.736503 0.117548 Force max component initial, final = 0.596402 0.0877177 Final line search alpha, max atom move = 7.15833e-07 6.27912e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036808 | 0.036808 | 0.036808 | 0.0 | 71.95 Neigh | 0.0087073 | 0.0087073 | 0.0087073 | 0.0 | 17.02 Comm | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 3.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003828 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3208 -414.96795 -414.96795 -128.89659 103.11384 -106.31779 -383.48583 -414.96795 0 3220 -414.97266 -414.97266 73.424709 99.685636 55.519073 65.069418 -414.97266 0 Loop time of 0.0338199 on 1 procs for 12 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967945742 -414.972664138 -414.972664138 Force two-norm initial, final = 0.515817 0.186506 Force max component initial, final = 0.463574 0.120409 Final line search alpha, max atom move = 2.28935e-07 2.75658e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025403 | 0.025403 | 0.025403 | 0.0 | 75.11 Neigh | 0.0045888 | 0.0045888 | 0.0045888 | 0.0 | 13.57 Comm | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.12 Other | | 0.002675 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3220 -415.00756 -415.00756 -49.798835 155.1438 -40.830105 -263.7102 -415.00756 0 3232 -415.01327 -415.01327 53.669982 52.152228 55.648544 53.209174 -415.01327 0 Loop time of 0.0319769 on 1 procs for 12 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.007556967 -415.01327268 -415.01327268 Force two-norm initial, final = 0.412898 0.15461 Force max component initial, final = 0.318641 0.0672259 Final line search alpha, max atom move = 4.18514e-07 2.8135e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022783 | 0.022783 | 0.022783 | 0.0 | 71.25 Neigh | 0.0056317 | 0.0056317 | 0.0056317 | 0.0 | 17.61 Comm | 0.001163 | 0.001163 | 0.001163 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002369 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3232 -415.04489 -415.04489 -93.091742 46.680052 -47.433704 -278.52157 -415.04489 0 3266 -415.06048 -415.06048 24.116566 29.336253 17.278678 25.734768 -415.06048 0 Loop time of 0.073272 on 1 procs for 34 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.044894556 -415.060478137 -415.060478137 Force two-norm initial, final = 0.392385 0.0746075 Force max component initial, final = 0.336436 0.0353945 Final line search alpha, max atom move = 2.00811e-06 7.1076e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04695 | 0.04695 | 0.04695 | 0.0 | 64.08 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 25.05 Comm | 0.0027375 | 0.0027375 | 0.0027375 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.005172 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3266 -415.09276 -415.09276 -172.92736 -84.190121 -84.970016 -349.62195 -415.09276 0 3300 -415.09891 -415.09891 -4.8091736 10.23405 -7.7462513 -16.91532 -415.09891 0 3312 -415.09957 -415.09957 78.916261 42.218913 90.960643 103.56923 -415.09957 0 Loop time of 0.0871711 on 1 procs for 46 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092764728 -415.099567513 -415.099567513 Force two-norm initial, final = 0.468885 0.185134 Force max component initial, final = 0.422072 0.125074 Final line search alpha, max atom move = 2.39413e-07 2.99444e-08 Iterations, force evaluations = 46 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053885 | 0.053885 | 0.053885 | 0.0 | 61.82 Neigh | 0.023958 | 0.023958 | 0.023958 | 0.0 | 27.48 Comm | 0.003365 | 0.003365 | 0.003365 | 0.0 | 3.86 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.09 Other | | 0.005859 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3312 -415.12752 -415.12752 -166.67965 -191.34364 -15.945419 -292.7499 -415.12752 0 3328 -415.13214 -415.13214 -84.650302 -84.068675 -85.058289 -84.823942 -415.13214 0 Loop time of 0.0407729 on 1 procs for 16 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127524248 -415.132141454 -415.132141454 Force two-norm initial, final = 0.451167 0.217349 Force max component initial, final = 0.35322 0.102576 Final line search alpha, max atom move = 2.00376e-07 2.05538e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031042 | 0.031042 | 0.031042 | 0.0 | 76.13 Neigh | 0.0050931 | 0.0050931 | 0.0050931 | 0.0 | 12.49 Comm | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.12 Other | | 0.003248 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3328 -415.154 -415.154 -357.83741 -405.33661 -194.57313 -473.60248 -415.154 0 3373 -415.17478 -415.17478 51.94582 30.063497 147.65792 -21.88396 -415.17478 0 Loop time of 0.0813391 on 1 procs for 45 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154002617 -415.174783929 -415.174783929 Force two-norm initial, final = 0.815638 0.20123 Force max component initial, final = 0.571285 0.177908 Final line search alpha, max atom move = 2.13721e-07 3.80228e-08 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053808 | 0.053808 | 0.053808 | 0.0 | 66.15 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 23.09 Comm | 0.0029221 | 0.0029221 | 0.0029221 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.005753 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3373 -415.1978 -415.1978 -209.49812 -301.50759 72.145022 -399.13178 -415.1978 0 3375 -415.19801 -415.19801 118.64673 66.558713 299.16997 -9.7884998 -415.19801 0 Loop time of 0.0205898 on 1 procs for 2 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197804511 -415.198010198 -415.198010198 Force two-norm initial, final = 0.624349 0.394196 Force max component initial, final = 0.480959 0.360327 Final line search alpha, max atom move = 4.9032e-08 1.76676e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016883 | 0.016883 | 0.016883 | 0.0 | 82.00 Neigh | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 6.69 Comm | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001729 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3375 -415.20813 -415.20813 -48.231107 -167.40356 255.15841 -232.44817 -415.20813 0 3384 -415.21117 -415.21117 92.541739 78.961148 135.6112 63.052866 -415.21117 0 Loop time of 0.0291121 on 1 procs for 9 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.208127837 -415.211166315 -415.211166315 Force two-norm initial, final = 0.498897 0.217698 Force max component initial, final = 0.307334 0.163233 Final line search alpha, max atom move = 2.33697e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022304 | 0.022304 | 0.022304 | 0.0 | 76.62 Neigh | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 12.00 Comm | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002363 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3384 -415.2098 -415.2098 69.31379 24.77517 147.86994 35.29626 -415.2098 0 3385 -415.2098 -415.2098 69.31379 24.77517 147.86994 35.29626 -415.2098 0 Loop time of 0.0193808 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209799195 -415.209799195 -415.209799195 Force two-norm initial, final = 0.201759 0.201759 Force max component initial, final = 0.178066 0.178066 Final line search alpha, max atom move = 2.14229e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017015 | 0.017015 | 0.017015 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001822 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3385 -415.19631 -415.19631 242.05058 114.80145 345.68998 265.66032 -415.19631 0 3386 -415.19631 -415.19631 242.05058 114.80145 345.68998 265.66032 -415.19631 0 Loop time of 0.017168 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196311178 -415.196311178 -415.196311178 Force two-norm initial, final = 0.549424 0.549424 Force max component initial, final = 0.416283 0.416283 Final line search alpha, max atom move = 2.29093e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014541 | 0.014541 | 0.014541 | 0.0 | 84.70 Neigh | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 4.02 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001434 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3386 -415.182 -415.182 360.29434 238.44521 407.81941 434.61839 -415.182 0 3389 -415.18202 -415.18202 55.091155 -36.667526 87.321247 114.61974 -415.18202 0 Loop time of 0.0274229 on 1 procs for 3 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181997674 -415.182024519 -415.182024519 Force two-norm initial, final = 0.782322 0.215646 Force max component initial, final = 0.523371 0.138058 Final line search alpha, max atom move = 1.38155e-07 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021617 | 0.021617 | 0.021617 | 0.0 | 78.83 Neigh | 0.002564 | 0.002564 | 0.002564 | 0.0 | 9.35 Comm | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002332 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3389 -415.16177 -415.16177 252.83189 172.06721 176.36311 410.06536 -415.16177 0 3390 -415.16177 -415.16177 252.83189 172.06721 176.36311 410.06536 -415.16177 0 Loop time of 0.017704 on 1 procs for 1 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161769798 -415.161769798 -415.161769798 Force two-norm initial, final = 0.607209 0.607209 Force max component initial, final = 0.494005 0.494005 Final line search alpha, max atom move = 1.9305e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014194 | 0.014194 | 0.014194 | 0.0 | 80.18 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 6.29 Comm | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001889 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3390 -415.13891 -415.13891 469.03381 355.75024 283.78075 767.57044 -415.13891 0 3400 -415.14637 -415.14637 537.60307 531.75458 776.27834 304.77628 -415.14637 0 3412 -415.14779 -415.14779 16.560752 -32.421829 98.450282 -16.346196 -415.14779 0 Loop time of 0.0626712 on 1 procs for 22 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138906976 -415.147787984 -415.147787984 Force two-norm initial, final = 1.1095 0.150622 Force max component initial, final = 0.924691 0.118737 Final line search alpha, max atom move = 3.21272e-07 3.8147e-08 Iterations, force evaluations = 22 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043088 | 0.043088 | 0.043088 | 0.0 | 68.75 Neigh | 0.012561 | 0.012561 | 0.012561 | 0.0 | 20.04 Comm | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 3.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.004742 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -415.13032 -415.13032 207.35446 83.601446 202.0933 336.36863 -415.13032 0 3413 -415.13032 -415.13032 207.35446 83.601446 202.0933 336.36863 -415.13032 0 Loop time of 0.0230432 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130324957 -415.130324957 -415.130324957 Force two-norm initial, final = 0.494703 0.494703 Force max component initial, final = 0.405517 0.405517 Final line search alpha, max atom move = 4.7035e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019081 | 0.019081 | 0.019081 | 0.0 | 82.80 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 4.66 Comm | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002142 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3413 -415.11431 -415.11431 368.31393 122.471 303.37311 679.09767 -415.11431 0 3418 -415.11462 -415.11462 96.222008 94.615966 93.286969 100.76309 -415.11462 0 Loop time of 0.029531 on 1 procs for 5 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114305578 -415.114618708 -415.114618708 Force two-norm initial, final = 0.922154 0.254708 Force max component initial, final = 0.818702 0.121437 Final line search alpha, max atom move = 1.76612e-07 2.14472e-08 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022398 | 0.022398 | 0.022398 | 0.0 | 75.84 Neigh | 0.0036566 | 0.0036566 | 0.0036566 | 0.0 | 12.38 Comm | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002472 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3418 -415.10193 -415.10193 231.37987 96.656643 178.94419 418.53876 -415.10193 0 3419 -415.10193 -415.10193 231.37987 96.656643 178.94419 418.53876 -415.10193 0 Loop time of 0.0186942 on 1 procs for 1 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101933059 -415.101933059 -415.101933059 Force two-norm initial, final = 0.598168 0.598168 Force max component initial, final = 0.504775 0.504775 Final line search alpha, max atom move = 1.88931e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015457 | 0.015457 | 0.015457 | 0.0 | 82.69 Neigh | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 5.83 Comm | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001571 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3419 -415.09349 -415.09349 346.65912 95.433296 238.74117 705.80289 -415.09349 0 3436 -415.10683 -415.10683 53.857242 73.103198 61.258819 27.209707 -415.10683 0 Loop time of 0.041687 on 1 procs for 17 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093490902 -415.106832027 -415.106832027 Force two-norm initial, final = 0.939637 0.147831 Force max component initial, final = 0.851227 0.0882321 Final line search alpha, max atom move = 4.09278e-07 3.61115e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027259 | 0.027259 | 0.027259 | 0.0 | 65.39 Neigh | 0.0099485 | 0.0099485 | 0.0099485 | 0.0 | 23.86 Comm | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.002867 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3436 -415.10621 -415.10621 131.94221 90.947474 88.268473 216.61069 -415.10621 0 3438 -415.10621 -415.10621 53.293853 18.01649 14.811258 127.05381 -415.10621 0 Loop time of 0.0203941 on 1 procs for 2 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106211485 -415.10621351 -415.10621351 Force two-norm initial, final = 0.318217 0.183969 Force max component initial, final = 0.26139 0.153327 Final line search alpha, max atom move = 2.48795e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016604 | 0.016604 | 0.016604 | 0.0 | 81.41 Neigh | 0.001435 | 0.001435 | 0.001435 | 0.0 | 7.04 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001711 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3438 -415.10995 -415.10995 110.22983 51.843861 9.0720871 269.77355 -415.10995 0 3439 -415.10995 -415.10995 110.22983 51.843861 9.0720871 269.77355 -415.10995 0 Loop time of 0.0154831 on 1 procs for 1 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.109951443 -415.109951443 -415.109951443 Force two-norm initial, final = 0.348995 0.348995 Force max component initial, final = 0.325578 0.325578 Final line search alpha, max atom move = 5.85834e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013151 | 0.013151 | 0.013151 | 0.0 | 84.94 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 4.46 Comm | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001177 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3439 -415.11774 -415.11774 141.06812 91.872568 -26.05987 357.39166 -415.11774 0 3440 -415.11774 -415.11774 141.06812 91.872568 -26.05987 357.39166 -415.11774 0 Loop time of 0.0197339 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117739887 -415.117739887 -415.117739887 Force two-norm initial, final = 0.461147 0.461147 Force max component initial, final = 0.431321 0.431321 Final line search alpha, max atom move = 4.42211e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016747 | 0.016747 | 0.016747 | 0.0 | 84.86 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 3.69 Comm | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.14 Other | | 0.001643 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3440 -415.12874 -415.12874 137.61287 113.53123 -83.856708 383.1641 -415.12874 0 3443 -415.12886 -415.12886 93.475022 92.176887 53.793377 134.4548 -415.12886 0 Loop time of 0.025445 on 1 procs for 3 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128735352 -415.12886272 -415.12886272 Force two-norm initial, final = 0.507294 0.239179 Force max component initial, final = 0.462424 0.162212 Final line search alpha, max atom move = 1.64466e-07 2.66783e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020228 | 0.020228 | 0.020228 | 0.0 | 79.50 Neigh | 0.0022502 | 0.0022502 | 0.0022502 | 0.0 | 8.84 Comm | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.00214 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3443 -415.14175 -415.14175 43.489301 56.935924 -15.052503 88.584483 -415.14175 0 3444 -415.14175 -415.14175 43.489301 56.935924 -15.052503 88.584483 -415.14175 0 Loop time of 0.0172741 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141747528 -415.141747528 -415.141747528 Force two-norm initial, final = 0.182428 0.182428 Force max component initial, final = 0.106916 0.106916 Final line search alpha, max atom move = 3.56793e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014234 | 0.014234 | 0.014234 | 0.0 | 82.40 Neigh | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 6.44 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001385 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3444 -415.15493 -415.15493 -59.618421 -69.817094 -83.18022 -25.857948 -415.15493 0 3459 -415.15771 -415.15771 15.526874 9.5636973 -20.324571 57.341495 -415.15771 0 Loop time of 0.0400541 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15493101 -415.157705818 -415.157705818 Force two-norm initial, final = 0.206672 0.120614 Force max component initial, final = 0.100394 0.0692024 Final line search alpha, max atom move = 5.51238e-07 3.8147e-08 Iterations, force evaluations = 15 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033978 | 0.033978 | 0.033978 | 0.0 | 84.83 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 3.64 Comm | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.13 Other | | 0.003324 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3459 -415.17114 -415.17114 -130.39206 -204.76295 -80.55758 -105.85565 -415.17114 0 3480 -415.17363 -415.17363 44.237997 19.737649 73.891924 39.084419 -415.17363 0 Loop time of 0.042027 on 1 procs for 21 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171137757 -415.17363161 -415.17363161 Force two-norm initial, final = 0.30604 0.115808 Force max component initial, final = 0.247101 0.0891517 Final line search alpha, max atom move = 5.26814e-07 4.69664e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036713 | 0.036713 | 0.036713 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.12 Other | | 0.00406 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3480 -415.1851 -415.1851 -102.89722 -216.53898 33.170859 -125.32354 -415.1851 0 3490 -415.18572 -415.18572 20.496846 26.932527 10.907781 23.650231 -415.18572 0 Loop time of 0.0270121 on 1 procs for 10 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185100154 -415.18571807 -415.18571807 Force two-norm initial, final = 0.316257 0.0575965 Force max component initial, final = 0.261251 0.0324979 Final line search alpha, max atom move = 2.63009e-06 8.54725e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023807 | 0.023807 | 0.023807 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.002452 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3490 -415.19431 -415.19431 -69.471023 -119.91191 -6.6780168 -81.823147 -415.19431 0 3497 -415.19481 -415.19481 51.816888 140.31876 -61.95905 77.090954 -415.19481 0 Loop time of 0.0252349 on 1 procs for 7 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.194313064 -415.194805701 -415.194805701 Force two-norm initial, final = 0.186922 0.209498 Force max component initial, final = 0.144647 0.169293 Final line search alpha, max atom move = 2.34343e-07 3.96726e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022126 | 0.022126 | 0.022126 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.002396 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3497 -415.19759 -415.19759 61.376246 163.98073 -52.345917 72.49392 -415.19759 0 3499 -415.19759 -415.19759 12.418045 94.921643 -80.692365 23.024858 -415.19759 0 Loop time of 0.0157061 on 1 procs for 2 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197588501 -415.197592977 -415.197592977 Force two-norm initial, final = 0.227482 0.156048 Force max component initial, final = 0.197774 0.114484 Final line search alpha, max atom move = 3.33209e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014046 | 0.014046 | 0.014046 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001236 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3499 -415.19127 -415.19127 120.81946 276.37629 -41.427958 127.51003 -415.19127 0 3500 -415.19128 -415.19128 -6.9932773 108.25469 -130.52643 1.2919071 -415.19128 0 3509 -415.19158 -415.19158 3.8556167 15.576379 -9.6047796 5.5952508 -415.19158 0 Loop time of 0.0250268 on 1 procs for 10 steps with 116 atoms 111.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.191268966 -415.191578104 -415.191578104 Force two-norm initial, final = 0.375294 0.0377955 Force max component initial, final = 0.333353 0.0187843 Final line search alpha, max atom move = 7.62939e-06 1.43313e-07 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021565 | 0.021565 | 0.021565 | 0.0 | 86.17 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 2.96 Comm | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 2.72 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002007 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3509 -415.17515 -415.17515 175.61454 277.54844 52.783662 196.5115 -415.17515 0 3526 -415.1761 -415.1761 34.336935 68.670453 5.2450479 29.095305 -415.1761 0 Loop time of 0.037765 on 1 procs for 17 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175149267 -415.176099437 -415.176099437 Force two-norm initial, final = 0.421598 0.0962488 Force max component initial, final = 0.334818 0.0828396 Final line search alpha, max atom move = 7.43515e-07 6.15925e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030371 | 0.030371 | 0.030371 | 0.0 | 80.42 Neigh | 0.0031629 | 0.0031629 | 0.0031629 | 0.0 | 8.38 Comm | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.003057 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3526 -415.14978 -415.14978 221.52813 318.26195 74.286682 272.03577 -415.14978 0 3527 -415.14978 -415.14978 221.52813 318.26195 74.286682 272.03577 -415.14978 0 Loop time of 0.022898 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149777451 -415.149777451 -415.149777451 Force two-norm initial, final = 0.527684 0.527684 Force max component initial, final = 0.384008 0.384008 Final line search alpha, max atom move = 2.48348e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019329 | 0.019329 | 0.019329 | 0.0 | 84.41 Neigh | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 4.15 Comm | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001951 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3527 -415.11265 -415.11265 385.2755 484.29856 135.02063 536.50733 -415.11265 0 3546 -415.11887 -415.11887 5.0350799 -33.609833 -12.553771 61.268843 -415.11887 0 Loop time of 0.047286 on 1 procs for 19 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1126491 -415.11887192 -415.11887192 Force two-norm initial, final = 0.917575 0.102201 Force max component initial, final = 0.647338 0.0739476 Final line search alpha, max atom move = 1.04894e-06 7.75665e-08 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032962 | 0.032962 | 0.032962 | 0.0 | 69.71 Neigh | 0.0091209 | 0.0091209 | 0.0091209 | 0.0 | 19.29 Comm | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003527 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3546 -415.07747 -415.07747 131.74627 19.751945 45.141823 330.34504 -415.07747 0 3547 -415.07747 -415.07747 131.74627 19.751945 45.141823 330.34504 -415.07747 0 Loop time of 0.0183148 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.077469605 -415.077469605 -415.077469605 Force two-norm initial, final = 0.418559 0.418559 Force max component initial, final = 0.398813 0.398813 Final line search alpha, max atom move = 4.78256e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01523 | 0.01523 | 0.01523 | 0.0 | 83.16 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 5.79 Comm | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001465 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3547 -415.02707 -415.02707 218.25485 -38.315496 94.336085 598.74397 -415.02707 0 3573 -415.03471 -415.03471 116.47562 76.137785 134.77304 138.51603 -415.03471 0 Loop time of 0.054497 on 1 procs for 26 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.02706518 -415.034713986 -415.034713986 Force two-norm initial, final = 0.765792 0.255567 Force max component initial, final = 0.722841 0.167148 Final line search alpha, max atom move = 9.80138e-08 1.63829e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034885 | 0.034885 | 0.034885 | 0.0 | 64.01 Neigh | 0.013854 | 0.013854 | 0.013854 | 0.0 | 25.42 Comm | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003661 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3573 -414.98275 -414.98275 190.94886 -43.646444 189.20913 427.28391 -414.98275 0 3594 -414.98629 -414.98629 33.738047 37.218703 48.192941 15.802498 -414.98629 0 Loop time of 0.0528061 on 1 procs for 21 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.98275215 -414.98628556 -414.98628556 Force two-norm initial, final = 0.585084 0.0969043 Force max component initial, final = 0.515978 0.0582083 Final line search alpha, max atom move = 6.75881e-07 3.93419e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034676 | 0.034676 | 0.034676 | 0.0 | 65.67 Neigh | 0.012365 | 0.012365 | 0.012365 | 0.0 | 23.42 Comm | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003781 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3594 -414.93422 -414.93422 129.29114 -60.778546 107.76377 340.88818 -414.93422 0 3600 -414.93564 -414.93564 -635.47009 -965.24849 -690.04702 -251.11478 -414.93564 0 3616 -414.93778 -414.93778 21.651023 59.381159 4.343867 1.2280426 -414.93778 0 Loop time of 0.0553391 on 1 procs for 22 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934222428 -414.937776144 -414.937776144 Force two-norm initial, final = 0.455611 0.0962267 Force max component initial, final = 0.411784 0.0717782 Final line search alpha, max atom move = 1.15725e-06 8.3065e-08 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03581 | 0.03581 | 0.03581 | 0.0 | 64.71 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 24.05 Comm | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 3.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.004047 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3616 -414.88968 -414.88968 174.25989 67.442101 69.679661 385.6579 -414.88968 0 3641 -414.89564 -414.89564 85.581698 87.591615 92.372218 76.78126 -414.89564 0 Loop time of 0.0644019 on 1 procs for 25 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.889681695 -414.895640963 -414.895640963 Force two-norm initial, final = 0.512709 0.191515 Force max component initial, final = 0.465996 0.111667 Final line search alpha, max atom move = 2.81499e-07 3.14343e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038355 | 0.038355 | 0.038355 | 0.0 | 59.56 Neigh | 0.019247 | 0.019247 | 0.019247 | 0.0 | 29.89 Comm | 0.002455 | 0.002455 | 0.002455 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.07 Other | | 0.004297 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 36 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3641 -414.85922 -414.85922 294.70723 221.12565 161.83824 501.1578 -414.85922 0 3700 -414.87455 -414.87455 12.599518 -55.319418 -4.2898901 97.407861 -414.87455 0 3710 -414.87488 -414.87488 12.772716 15.468387 9.4753987 13.374361 -414.87488 0 Loop time of 0.103648 on 1 procs for 69 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859218129 -414.874880543 -414.874880543 Force two-norm initial, final = 0.706789 0.0468394 Force max component initial, final = 0.605763 0.0187149 Final line search alpha, max atom move = 4.07664e-06 7.62939e-08 Iterations, force evaluations = 69 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072524 | 0.072524 | 0.072524 | 0.0 | 69.97 Neigh | 0.020133 | 0.020133 | 0.020133 | 0.0 | 19.42 Comm | 0.0035431 | 0.0035431 | 0.0035431 | 0.0 | 3.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.08 Other | | 0.007346 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3710 -414.85993 -414.85993 223.16337 191.21378 73.337882 404.93844 -414.85993 0 3720 -414.86147 -414.86147 5.7122105 9.2216408 -9.02864 16.943631 -414.86147 0 Loop time of 0.0363538 on 1 procs for 10 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859925111 -414.861469062 -414.861469062 Force two-norm initial, final = 0.559496 0.0642132 Force max component initial, final = 0.489911 0.0204985 Final line search alpha, max atom move = 1.86096e-06 3.8147e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024122 | 0.024122 | 0.024122 | 0.0 | 66.35 Neigh | 0.0081985 | 0.0081985 | 0.0081985 | 0.0 | 22.55 Comm | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.0026 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3720 -414.85612 -414.85612 180.70651 160.54478 42.463944 339.1108 -414.85612 0 3729 -414.85799 -414.85799 32.534649 13.583639 -42.619631 126.63994 -414.85799 0 Loop time of 0.0350132 on 1 procs for 9 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856124862 -414.857992785 -414.857992785 Force two-norm initial, final = 0.466352 0.176622 Force max component initial, final = 0.410444 0.153292 Final line search alpha, max atom move = 2.57818e-07 3.95214e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02475 | 0.02475 | 0.02475 | 0.0 | 70.69 Neigh | 0.0063503 | 0.0063503 | 0.0063503 | 0.0 | 18.14 Comm | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002662 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3729 -414.85951 -414.85951 157.3535 125.32398 -9.0817223 355.81823 -414.85951 0 3744 -414.86118 -414.86118 47.791491 30.605715 59.1011 53.667658 -414.86118 0 Loop time of 0.0434599 on 1 procs for 15 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859505929 -414.861176359 -414.861176359 Force two-norm initial, final = 0.461362 0.112413 Force max component initial, final = 0.43082 0.0715939 Final line search alpha, max atom move = 9.25134e-07 6.6234e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030816 | 0.030816 | 0.030816 | 0.0 | 70.91 Neigh | 0.0077281 | 0.0077281 | 0.0077281 | 0.0 | 17.78 Comm | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003344 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3744 -414.8645 -414.8645 129.28548 108.68216 77.600445 201.57384 -414.8645 0 3745 -414.8645 -414.8645 129.28548 108.68216 77.600445 201.57384 -414.8645 0 Loop time of 0.0222349 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864503392 -414.864503392 -414.864503392 Force two-norm initial, final = 0.29994 0.29994 Force max component initial, final = 0.244117 0.244117 Final line search alpha, max atom move = 7.81325e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018423 | 0.018423 | 0.018423 | 0.0 | 82.86 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 4.68 Comm | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002073 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3745 -414.86665 -414.86665 168.45487 151.51999 83.575734 270.26888 -414.86665 0 3746 -414.86665 -414.86665 168.45487 151.51999 83.575734 270.26888 -414.86665 0 Loop time of 0.01735 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866648657 -414.866648657 -414.866648657 Force two-norm initial, final = 0.396946 0.396946 Force max component initial, final = 0.327311 0.327311 Final line search alpha, max atom move = 5.82733e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014706 | 0.014706 | 0.014706 | 0.0 | 84.76 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.10 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001409 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3746 -414.86653 -414.86653 161.32864 151.26362 77.440916 255.28138 -414.86653 0 3747 -414.86653 -414.86653 161.32864 151.26362 77.440916 255.28138 -414.86653 0 Loop time of 0.016504 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866529836 -414.866529836 -414.866529836 Force two-norm initial, final = 0.379451 0.379451 Force max component initial, final = 0.30916 0.30916 Final line search alpha, max atom move = 6.16946e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013993 | 0.013993 | 0.013993 | 0.0 | 84.79 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 4.18 Comm | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001333 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3747 -414.86423 -414.86423 109.03836 108.69321 59.253247 159.16861 -414.86423 0 3748 -414.86423 -414.86423 109.03836 108.69321 59.253247 159.16861 -414.86423 0 Loop time of 0.0144901 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864225483 -414.864225483 -414.864225483 Force two-norm initial, final = 0.250919 0.250919 Force max component initial, final = 0.192762 0.192762 Final line search alpha, max atom move = 1.97897e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012238 | 0.012238 | 0.012238 | 0.0 | 84.46 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.91 Comm | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001085 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3748 -414.86094 -414.86094 17.531843 32.030851 28.633561 -8.0688827 -414.86094 0 3785 -414.8633 -414.8633 36.739501 74.727376 -3.0421377 38.533265 -414.8633 0 Loop time of 0.0723231 on 1 procs for 37 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860936245 -414.863300525 -414.863300525 Force two-norm initial, final = 0.0685953 0.113338 Force max component initial, final = 0.0387911 0.0905008 Final line search alpha, max atom move = 8.4302e-07 7.62939e-08 Iterations, force evaluations = 37 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051642 | 0.051642 | 0.051642 | 0.0 | 71.41 Neigh | 0.012638 | 0.012638 | 0.012638 | 0.0 | 17.47 Comm | 0.0025628 | 0.0025628 | 0.0025628 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.005418 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3785 -414.86073 -414.86073 -87.543227 -30.448846 -46.298065 -185.88277 -414.86073 0 3800 -414.86151 -414.86151 -10.966453 -9.5537072 -6.568421 -16.77723 -414.86151 0 3847 -414.86246 -414.86246 40.203623 51.744436 62.449503 6.4169289 -414.86246 0 Loop time of 0.112336 on 1 procs for 62 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86073115 -414.862458636 -414.862458636 Force two-norm initial, final = 0.245756 0.110436 Force max component initial, final = 0.225107 0.0756093 Final line search alpha, max atom move = 5.46038e-07 4.12856e-08 Iterations, force evaluations = 62 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065425 | 0.065425 | 0.065425 | 0.0 | 58.24 Neigh | 0.035156 | 0.035156 | 0.035156 | 0.0 | 31.29 Comm | 0.0046539 | 0.0046539 | 0.0046539 | 0.0 | 4.14 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.07 Other | | 0.007 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 82 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3847 -414.86464 -414.86464 -122.68449 -88.579379 4.5714313 -284.04553 -414.86464 0 3858 -414.86552 -414.86552 1.8157326 1.7940607 0.53873592 3.1144012 -414.86552 0 Loop time of 0.0367041 on 1 procs for 11 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864639497 -414.865516683 -414.865516683 Force two-norm initial, final = 0.372474 0.051862 Force max component initial, final = 0.343893 0.01618 Final line search alpha, max atom move = 3.8147e-06 6.17219e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026868 | 0.026868 | 0.026868 | 0.0 | 73.20 Neigh | 0.0057895 | 0.0057895 | 0.0057895 | 0.0 | 15.77 Comm | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002769 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3858 -414.87433 -414.87433 -190.0822 -165.94517 -67.642099 -336.65934 -414.87433 0 3865 -414.87774 -414.87774 144.99311 170.12632 100.05929 164.79373 -414.87774 0 Loop time of 0.0285559 on 1 procs for 7 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87433204 -414.877742872 -414.877742872 Force two-norm initial, final = 0.484848 0.320374 Force max component initial, final = 0.407498 0.205834 Final line search alpha, max atom move = 7.89391e-08 1.62483e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021659 | 0.021659 | 0.021659 | 0.0 | 75.85 Neigh | 0.0036879 | 0.0036879 | 0.0036879 | 0.0 | 12.91 Comm | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002214 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3865 -414.89722 -414.89722 -58.799414 10.575581 23.505269 -210.47909 -414.89722 0 3876 -414.90285 -414.90285 61.139755 2.3587165 16.687697 164.37285 -414.90285 0 Loop time of 0.0316401 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.897223792 -414.902854029 -414.902854029 Force two-norm initial, final = 0.298275 0.218066 Force max component initial, final = 0.254606 0.198879 Final line search alpha, max atom move = 1.81073e-07 3.60118e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022919 | 0.022919 | 0.022919 | 0.0 | 72.44 Neigh | 0.0053587 | 0.0053587 | 0.0053587 | 0.0 | 16.94 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002259 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3876 -414.93392 -414.93392 -110.5274 -63.515307 -62.790371 -205.27651 -414.93392 0 3900 -414.94147 -414.94147 32.400035 48.010019 -5.3916778 54.581765 -414.94147 0 3908 -414.94217 -414.94217 40.620724 22.445 101.9962 -2.5790246 -414.94217 0 Loop time of 0.0699382 on 1 procs for 32 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.933918086 -414.942167552 -414.942167552 Force two-norm initial, final = 0.298208 0.13651 Force max component initial, final = 0.248205 0.123278 Final line search alpha, max atom move = 6.18879e-07 7.62939e-08 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044547 | 0.044547 | 0.044547 | 0.0 | 63.69 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 25.30 Comm | 0.0026991 | 0.0026991 | 0.0026991 | 0.0 | 3.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.00493 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3908 -414.97926 -414.97926 -83.826413 63.800384 24.086667 -339.36629 -414.97926 0 3919 -414.98187 -414.98187 60.562522 76.364021 68.929407 36.394139 -414.98187 0 Loop time of 0.0305011 on 1 procs for 11 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.979255091 -414.981867448 -414.981867448 Force two-norm initial, final = 0.4407 0.160054 Force max component initial, final = 0.410135 0.0922401 Final line search alpha, max atom move = 3.02299e-07 2.78841e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021098 | 0.021098 | 0.021098 | 0.0 | 69.17 Neigh | 0.0060186 | 0.0060186 | 0.0060186 | 0.0 | 19.73 Comm | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002263 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 15 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3919 -415.01766 -415.01766 -51.26865 132.51798 -8.3142415 -278.00969 -415.01766 0 3988 -415.02895 -415.02895 110.80986 113.49623 62.031955 156.90141 -415.02895 0 Loop time of 0.113571 on 1 procs for 69 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.017656456 -415.028950621 -415.028950621 Force two-norm initial, final = 0.396942 0.248692 Force max component initial, final = 0.335877 0.189678 Final line search alpha, max atom move = 1.52686e-07 2.89611e-08 Iterations, force evaluations = 69 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069659 | 0.069659 | 0.069659 | 0.0 | 61.34 Neigh | 0.03209 | 0.03209 | 0.03209 | 0.0 | 28.26 Comm | 0.0043919 | 0.0043919 | 0.0043919 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.08 Other | | 0.007343 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3988 -415.06415 -415.06415 -26.49401 104.52686 -8.7602103 -175.24868 -415.06415 0 4000 -415.06701 -415.06701 -275.55054 -306.38024 -309.39156 -210.87984 -415.06701 0 4034 -415.07324 -415.07324 49.196839 93.814713 17.82588 35.949924 -415.07324 0 Loop time of 0.08653 on 1 procs for 46 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.064146331 -415.073238226 -415.073238226 Force two-norm initial, final = 0.275519 0.131653 Force max component initial, final = 0.211606 0.113162 Final line search alpha, max atom move = 5.31104e-07 6.01009e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052626 | 0.052626 | 0.052626 | 0.0 | 60.82 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 28.55 Comm | 0.0033863 | 0.0033863 | 0.0033863 | 0.0 | 3.91 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005724 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 50 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4034 -415.10887 -415.10887 -141.22828 -29.032014 -46.151996 -348.50084 -415.10887 0 4037 -415.109 -415.109 20.917008 51.184992 44.831474 -33.265441 -415.109 0 Loop time of 0.0241752 on 1 procs for 3 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108868741 -415.10899931 -415.10899931 Force two-norm initial, final = 0.43925 0.141911 Force max component initial, final = 0.420585 0.0617522 Final line search alpha, max atom move = 6.17743e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019176 | 0.019176 | 0.019176 | 0.0 | 79.32 Neigh | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 8.85 Comm | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002078 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4037 -415.13489 -415.13489 -205.33875 -182.48698 -28.533762 -404.99549 -415.13489 0 4052 -415.14157 -415.14157 57.608861 62.724189 46.613433 63.48896 -415.14157 0 Loop time of 0.0345569 on 1 procs for 15 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13489481 -415.141571063 -415.141571063 Force two-norm initial, final = 0.579513 0.159294 Force max component initial, final = 0.488651 0.0766228 Final line search alpha, max atom move = 3.72429e-07 2.85365e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022903 | 0.022903 | 0.022903 | 0.0 | 66.28 Neigh | 0.0081306 | 0.0081306 | 0.0081306 | 0.0 | 23.53 Comm | 0.00125 | 0.00125 | 0.00125 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002247 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4052 -415.16313 -415.16313 -185.63785 -238.4962 -19.024875 -299.39247 -415.16313 0 4067 -415.1677 -415.1677 59.648734 52.984748 57.939603 68.02185 -415.1677 0 Loop time of 0.0411661 on 1 procs for 15 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.163133659 -415.167697576 -415.167697576 Force two-norm initial, final = 0.496102 0.152866 Force max component initial, final = 0.361042 0.0820366 Final line search alpha, max atom move = 3.39107e-07 2.78192e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030827 | 0.030827 | 0.030827 | 0.0 | 74.88 Neigh | 0.0055575 | 0.0055575 | 0.0055575 | 0.0 | 13.50 Comm | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.11 Other | | 0.003383 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4067 -415.1816 -415.1816 -149.13758 -234.23648 11.732995 -224.90927 -415.1816 0 4088 -415.18742 -415.18742 129.5975 142.68042 143.82727 102.28481 -415.18742 0 Loop time of 0.0424049 on 1 procs for 21 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181603493 -415.187416166 -415.187416166 Force two-norm initial, final = 0.418491 0.282798 Force max component initial, final = 0.282348 0.17325 Final line search alpha, max atom move = 8.06975e-08 1.39808e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031728 | 0.031728 | 0.031728 | 0.0 | 74.82 Neigh | 0.0061204 | 0.0061204 | 0.0061204 | 0.0 | 14.43 Comm | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.003143 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4088 -415.19259 -415.19259 9.2208434 -42.027046 133.51129 -63.821715 -415.19259 0 4098 -415.19597 -415.19597 184.98655 184.45837 272.42564 98.075635 -415.19597 0 Loop time of 0.02584 on 1 procs for 10 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.192586011 -415.195968927 -415.195968927 Force two-norm initial, final = 0.206993 0.425355 Force max component initial, final = 0.160855 0.328104 Final line search alpha, max atom move = 4.43092e-08 1.4538e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019314 | 0.019314 | 0.019314 | 0.0 | 74.75 Neigh | 0.0037818 | 0.0037818 | 0.0037818 | 0.0 | 14.64 Comm | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.001853 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4098 -415.19074 -415.19074 187.86325 158.70391 301.88091 103.00494 -415.19074 0 4099 -415.19074 -415.19074 187.86325 158.70391 301.88091 103.00494 -415.19074 0 Loop time of 0.016813 on 1 procs for 1 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.190738877 -415.190738877 -415.190738877 Force two-norm initial, final = 0.442088 0.442088 Force max component initial, final = 0.363589 0.363589 Final line search alpha, max atom move = 5.24589e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014824 | 0.014824 | 0.014824 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001526 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4099 -415.17516 -415.17516 372.88529 260.0366 496.04343 362.57583 -415.17516 0 4100 -415.17517 -415.17517 67.359694 -25.767854 164.48904 63.357897 -415.17517 0 4117 -415.17846 -415.17846 42.35297 32.426159 35.831132 58.80162 -415.17846 0 Loop time of 0.0456419 on 1 procs for 18 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175160275 -415.178462702 -415.178462702 Force two-norm initial, final = 0.818435 0.121122 Force max component initial, final = 0.597441 0.070848 Final line search alpha, max atom move = 5.37878e-07 3.81076e-08 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034885 | 0.034885 | 0.034885 | 0.0 | 76.43 Neigh | 0.0051799 | 0.0051799 | 0.0051799 | 0.0 | 11.35 Comm | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 3.34 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.11 Other | | 0.003988 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4117 -415.16245 -415.16245 160.46755 160.67411 89.593695 231.13485 -415.16245 0 4118 -415.16245 -415.16245 160.46755 160.67411 89.593695 231.13485 -415.16245 0 Loop time of 0.0185442 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162448763 -415.162448763 -415.162448763 Force two-norm initial, final = 0.372298 0.372298 Force max component initial, final = 0.278506 0.278506 Final line search alpha, max atom move = 6.84851e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015729 | 0.015729 | 0.015729 | 0.0 | 84.82 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 3.82 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.15 Other | | 0.001554 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4118 -415.14211 -415.14211 337.34041 352.56227 152.12907 507.32988 -415.14211 0 4130 -415.14529 -415.14529 20.115036 2.41472 89.526541 -31.596154 -415.14529 0 Loop time of 0.0355721 on 1 procs for 12 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142110101 -415.145293339 -415.145293339 Force two-norm initial, final = 0.7862 0.128867 Force max component initial, final = 0.611307 0.107967 Final line search alpha, max atom move = 7.06643e-07 7.62939e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026119 | 0.026119 | 0.026119 | 0.0 | 73.42 Neigh | 0.0053918 | 0.0053918 | 0.0053918 | 0.0 | 15.16 Comm | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002808 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4130 -415.12597 -415.12597 204.20013 172.90193 154.56911 285.12936 -415.12597 0 4131 -415.12597 -415.12597 204.20013 172.90193 154.56911 285.12936 -415.12597 0 Loop time of 0.0214581 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125972724 -415.125972724 -415.125972724 Force two-norm initial, final = 0.459995 0.459995 Force max component initial, final = 0.343734 0.343734 Final line search alpha, max atom move = 5.54891e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017815 | 0.017815 | 0.017815 | 0.0 | 83.02 Neigh | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 4.96 Comm | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001923 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4131 -415.10733 -415.10733 367.67161 263.90723 228.315 610.79261 -415.10733 0 4148 -415.11261 -415.11261 20.769482 -5.6845592 0.29906591 67.693939 -415.11261 0 Loop time of 0.0440331 on 1 procs for 17 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10733463 -415.112609654 -415.112609654 Force two-norm initial, final = 0.869552 0.10323 Force max component initial, final = 0.736333 0.081602 Final line search alpha, max atom move = 8.10128e-07 6.61081e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028753 | 0.028753 | 0.028753 | 0.0 | 65.30 Neigh | 0.010589 | 0.010589 | 0.010589 | 0.0 | 24.05 Comm | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4148 -415.09892 -415.09892 151.85608 24.807499 71.172208 359.58852 -415.09892 0 4149 -415.09892 -415.09892 151.85608 24.807499 71.172208 359.58852 -415.09892 0 Loop time of 0.02178 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098924016 -415.098924016 -415.098924016 Force two-norm initial, final = 0.456087 0.456087 Force max component initial, final = 0.433744 0.433744 Final line search alpha, max atom move = 4.39741e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018501 | 0.018501 | 0.018501 | 0.0 | 84.95 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.38 Comm | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001902 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4149 -415.08845 -415.08845 263.24893 23.438371 135.79707 630.51136 -415.08845 0 4172 -415.09492 -415.09492 51.582207 86.804144 55.161135 12.781342 -415.09492 0 Loop time of 0.055855 on 1 procs for 23 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088451132 -415.094915038 -415.094915038 Force two-norm initial, final = 0.793004 0.139666 Force max component initial, final = 0.760537 0.104784 Final line search alpha, max atom move = 4.90117e-07 5.13566e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03405 | 0.03405 | 0.03405 | 0.0 | 60.96 Neigh | 0.015841 | 0.015841 | 0.015841 | 0.0 | 28.36 Comm | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003755 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4172 -415.09088 -415.09088 133.50736 90.046926 99.540202 210.93496 -415.09088 0 4179 -415.09169 -415.09169 -86.767233 -133.86424 -135.31641 8.8789508 -415.09169 0 Loop time of 0.0285511 on 1 procs for 7 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090883228 -415.091690733 -415.091690733 Force two-norm initial, final = 0.311094 0.240991 Force max component initial, final = 0.254545 0.163328 Final line search alpha, max atom move = 2.10259e-07 3.43412e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020338 | 0.020338 | 0.020338 | 0.0 | 71.23 Neigh | 0.0050924 | 0.0050924 | 0.0050924 | 0.0 | 17.84 Comm | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002083 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4179 -415.09224 -415.09224 -23.482481 -116.19265 -114.73348 160.47868 -415.09224 0 4182 -415.09227 -415.09227 67.717881 61.215331 57.99736 83.940952 -415.09227 0 Loop time of 0.023653 on 1 procs for 3 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092239562 -415.09227224 -415.09227224 Force two-norm initial, final = 0.287723 0.164131 Force max component initial, final = 0.19372 0.101288 Final line search alpha, max atom move = 3.76618e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018485 | 0.018485 | 0.018485 | 0.0 | 78.15 Neigh | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 10.06 Comm | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001993 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4182 -415.09708 -415.09708 113.99985 96.17839 53.308419 192.51274 -415.09708 0 4183 -415.09708 -415.09708 113.99985 96.17839 53.308419 192.51274 -415.09708 0 Loop time of 0.018919 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097078704 -415.097078704 -415.097078704 Force two-norm initial, final = 0.280516 0.280516 Force max component initial, final = 0.232362 0.232362 Final line search alpha, max atom move = 8.20851e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015955 | 0.015955 | 0.015955 | 0.0 | 84.33 Neigh | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 3.67 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001646 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4183 -415.10579 -415.10579 139.71228 138.02154 27.421582 253.69371 -415.10579 0 4184 -415.10579 -415.10579 139.71228 138.02154 27.421582 253.69371 -415.10579 0 Loop time of 0.020602 on 1 procs for 1 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10578599 -415.10578599 -415.10578599 Force two-norm initial, final = 0.359971 0.359971 Force max component initial, final = 0.306208 0.306208 Final line search alpha, max atom move = 6.22894e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017085 | 0.017085 | 0.017085 | 0.0 | 82.93 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 5.26 Comm | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.13 Other | | 0.001783 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4184 -415.11757 -415.11757 136.13091 162.03863 -11.176126 257.53023 -415.11757 0 4185 -415.11757 -415.11757 136.13091 162.03863 -11.176126 257.53023 -415.11757 0 Loop time of 0.023994 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117568649 -415.117568649 -415.117568649 Force two-norm initial, final = 0.37593 0.37593 Force max component initial, final = 0.310838 0.310838 Final line search alpha, max atom move = 6.13614e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01944 | 0.01944 | 0.01944 | 0.0 | 81.02 Neigh | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 4.66 Comm | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.002669 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4185 -415.13122 -415.13122 93.116778 131.64451 -50.750142 198.45597 -415.13122 0 4186 -415.13122 -415.13122 93.116778 131.64451 -50.750142 198.45597 -415.13122 0 Loop time of 0.0182099 on 1 procs for 1 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131220538 -415.131220538 -415.131220538 Force two-norm initial, final = 0.305214 0.305214 Force max component initial, final = 0.239536 0.239536 Final line search alpha, max atom move = 7.96269e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015236 | 0.015236 | 0.015236 | 0.0 | 83.67 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 5.28 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.00147 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4186 -415.14533 -415.14533 3.157097 15.286739 -83.868633 78.053185 -415.14533 0 4192 -415.14658 -415.14658 24.029231 -48.089851 5.7503072 114.42724 -415.14658 0 Loop time of 0.0309389 on 1 procs for 6 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145325599 -415.14658201 -415.14658201 Force two-norm initial, final = 0.177587 0.159337 Force max component initial, final = 0.101229 0.13811 Final line search alpha, max atom move = 2.76208e-07 3.8147e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023581 | 0.023581 | 0.023581 | 0.0 | 76.22 Neigh | 0.0036991 | 0.0036991 | 0.0036991 | 0.0 | 11.96 Comm | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.13 Other | | 0.002528 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4192 -415.16093 -415.16093 -105.22283 -243.72171 -22.458039 -49.488739 -415.16093 0 4195 -415.161 -415.161 18.618577 -33.231394 51.293865 37.793261 -415.161 0 Loop time of 0.023736 on 1 procs for 3 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160934682 -415.161000359 -415.161000359 Force two-norm initial, final = 0.307405 0.105765 Force max component initial, final = 0.294158 0.0618955 Final line search alpha, max atom move = 6.16313e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019713 | 0.019713 | 0.019713 | 0.0 | 83.05 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 4.70 Comm | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002152 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4195 -415.17376 -415.17376 -115.04531 -246.35901 28.174793 -126.95172 -415.17376 0 4200 -415.17489 -415.17489 -381.46028 -433.72972 -345.39495 -365.25616 -415.17489 0 4206 -415.17523 -415.17523 38.38009 -42.774053 31.494438 126.41989 -415.17523 0 Loop time of 0.0293999 on 1 procs for 11 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173761912 -415.175234745 -415.175234745 Force two-norm initial, final = 0.353984 0.169419 Force max component initial, final = 0.297291 0.152553 Final line search alpha, max atom move = 2.50057e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023914 | 0.023914 | 0.023914 | 0.0 | 81.34 Neigh | 0.002135 | 0.002135 | 0.002135 | 0.0 | 7.26 Comm | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 3.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.12 Other | | 0.0024 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4206 -415.18583 -415.18583 -51.490998 -175.06788 10.315588 10.279294 -415.18583 0 4208 -415.18589 -415.18589 61.278108 0.99746942 94.157687 88.679168 -415.18589 0 Loop time of 0.0211709 on 1 procs for 2 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185829186 -415.185890455 -415.185890455 Force two-norm initial, final = 0.222079 0.169484 Force max component initial, final = 0.211215 0.113581 Final line search alpha, max atom move = 3.20309e-07 3.63809e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017432 | 0.017432 | 0.017432 | 0.0 | 82.34 Neigh | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 5.45 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.00195 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4208 -415.19065 -415.19065 48.505227 4.2648666 83.312038 57.938775 -415.19065 0 4209 -415.19065 -415.19065 48.505227 4.2648666 83.312038 57.938775 -415.19065 0 Loop time of 0.0136499 on 1 procs for 1 steps with 116 atoms 117.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.190650895 -415.190650895 -415.190650895 Force two-norm initial, final = 0.143477 0.143477 Force max component initial, final = 0.100499 0.100499 Final line search alpha, max atom move = 3.79576e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012137 | 0.012137 | 0.012137 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.001111 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4209 -415.18705 -415.18705 119.0547 142.59083 91.186261 123.38699 -415.18705 0 4224 -415.18705 -415.18705 93.422 115.57223 66.880037 97.813734 -415.18705 0 Loop time of 0.0602291 on 1 procs for 15 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187049155 -415.187053912 -415.187053912 Force two-norm initial, final = 0.257736 0.206041 Force max component initial, final = 0.172006 0.139417 Final line search alpha, max atom move = 2.73618e-07 3.8147e-08 Iterations, force evaluations = 15 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039865 | 0.039865 | 0.039865 | 0.0 | 66.19 Neigh | 0.013921 | 0.013921 | 0.013921 | 0.0 | 23.11 Comm | 0.0022576 | 0.0022576 | 0.0022576 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.004144 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4224 -415.17335 -415.17335 225.51146 336.65868 94.129744 245.74595 -415.17335 0 4225 -415.17335 -415.17335 225.51146 336.65868 94.129744 245.74595 -415.17335 0 Loop time of 0.0218399 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173348899 -415.173348899 -415.173348899 Force two-norm initial, final = 0.516906 0.516906 Force max component initial, final = 0.406123 0.406123 Final line search alpha, max atom move = 2.34824e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019129 | 0.019129 | 0.019129 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002074 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4225 -415.14895 -415.14895 380.37334 560.55224 130.84154 449.72624 -415.14895 0 4237 -415.15054 -415.15054 77.508892 93.902976 166.57471 -27.951014 -415.15054 0 Loop time of 0.0368631 on 1 procs for 12 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148947929 -415.150535112 -415.150535112 Force two-norm initial, final = 0.888335 0.235159 Force max component initial, final = 0.676214 0.201123 Final line search alpha, max atom move = 1.86159e-07 3.74407e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025749 | 0.025749 | 0.025749 | 0.0 | 69.85 Neigh | 0.007133 | 0.007133 | 0.007133 | 0.0 | 19.35 Comm | 0.00125 | 0.00125 | 0.00125 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002696 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4237 -415.11791 -415.11791 219.16604 249.80185 203.28845 204.40782 -415.11791 0 4239 -415.11791 -415.11791 97.019229 122.61373 81.853123 86.590838 -415.11791 0 Loop time of 0.021965 on 1 procs for 2 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117906837 -415.11791022 -415.11791022 Force two-norm initial, final = 0.474323 0.235875 Force max component initial, final = 0.301475 0.147992 Final line search alpha, max atom move = 1.28882e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01822 | 0.01822 | 0.01822 | 0.0 | 82.95 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 5.17 Comm | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.13 Other | | 0.001933 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4239 -415.07557 -415.07557 202.13409 170.74233 109.15991 326.50002 -415.07557 0 4251 -415.08094 -415.08094 12.25556 -99.934513 -3.5450127 140.24621 -415.08094 0 Loop time of 0.0410721 on 1 procs for 12 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.075574343 -415.080936584 -415.080936584 Force two-norm initial, final = 0.512824 0.220632 Force max component initial, final = 0.394103 0.169332 Final line search alpha, max atom move = 2.2528e-07 3.8147e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028126 | 0.028126 | 0.028126 | 0.0 | 68.48 Neigh | 0.008471 | 0.008471 | 0.008471 | 0.0 | 20.62 Comm | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003003 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4251 -415.03373 -415.03373 84.013074 -156.88642 22.977982 385.94766 -415.03373 0 4262 -415.03612 -415.03612 80.138724 136.52616 85.737769 18.152245 -415.03612 0 Loop time of 0.036633 on 1 procs for 11 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.033734391 -415.036119467 -415.036119467 Force two-norm initial, final = 0.529768 0.216716 Force max component initial, final = 0.466002 0.164956 Final line search alpha, max atom move = 1.41043e-07 2.3266e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026277 | 0.026277 | 0.026277 | 0.0 | 71.73 Neigh | 0.0061135 | 0.0061135 | 0.0061135 | 0.0 | 16.69 Comm | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002914 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4262 -414.98513 -414.98513 136.09844 17.425195 116.71458 274.15554 -414.98513 0 4265 -414.98518 -414.98518 51.740168 71.036566 56.578634 27.605305 -414.98518 0 Loop time of 0.024447 on 1 procs for 3 steps with 116 atoms 114.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.985131963 -414.985180835 -414.985180835 Force two-norm initial, final = 0.380779 0.167702 Force max component initial, final = 0.331054 0.0858099 Final line search alpha, max atom move = 3.56544e-07 3.0595e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019218 | 0.019218 | 0.019218 | 0.0 | 78.61 Neigh | 0.0023632 | 0.0023632 | 0.0023632 | 0.0 | 9.67 Comm | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002058 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4265 -414.92981 -414.92981 124.85921 -38.45728 94.792261 318.24263 -414.92981 0 4300 -414.94179 -414.94179 11.511375 6.4035194 5.5901151 22.540489 -414.94179 0 4317 -414.94285 -414.94285 72.873622 81.880246 1.7536497 134.98697 -414.94285 0 Loop time of 0.0957069 on 1 procs for 52 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.929807391 -414.942852832 -414.942852832 Force two-norm initial, final = 0.461237 0.196169 Force max component initial, final = 0.384341 0.163002 Final line search alpha, max atom move = 2.34028e-07 3.8147e-08 Iterations, force evaluations = 52 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058129 | 0.058129 | 0.058129 | 0.0 | 60.74 Neigh | 0.027449 | 0.027449 | 0.027449 | 0.0 | 28.68 Comm | 0.0037425 | 0.0037425 | 0.0037425 | 0.0 | 3.91 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.08 Other | | 0.006288 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4317 -414.89632 -414.89632 225.01961 106.05046 58.305802 510.70256 -414.89632 0 4334 -414.89985 -414.89985 46.14446 52.651203 23.853686 61.928491 -414.89985 0 Loop time of 0.0426888 on 1 procs for 17 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896315005 -414.899854924 -414.899854924 Force two-norm initial, final = 0.652523 0.120853 Force max component initial, final = 0.616991 0.0747954 Final line search alpha, max atom move = 5.10017e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030518 | 0.030518 | 0.030518 | 0.0 | 71.49 Neigh | 0.0074046 | 0.0074046 | 0.0074046 | 0.0 | 17.35 Comm | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.003236 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4334 -414.86287 -414.86287 253.29405 191.71515 90.524325 477.64269 -414.86287 0 4386 -414.87543 -414.87543 29.473489 21.004049 -30.061983 97.4784 -414.87543 0 Loop time of 0.100848 on 1 procs for 52 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86286572 -414.875425888 -414.875425888 Force two-norm initial, final = 0.656351 0.14052 Force max component initial, final = 0.57729 0.1178 Final line search alpha, max atom move = 3.23828e-07 3.8147e-08 Iterations, force evaluations = 52 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060819 | 0.060819 | 0.060819 | 0.0 | 60.31 Neigh | 0.02933 | 0.02933 | 0.02933 | 0.0 | 29.08 Comm | 0.003979 | 0.003979 | 0.003979 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.08 Other | | 0.006637 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 66 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4386 -414.85611 -414.85611 242.72142 200.6702 36.281208 491.21285 -414.85611 0 4400 -414.85906 -414.85906 -10.598114 -20.391503 -17.35021 5.9473719 -414.85906 0 4429 -414.86119 -414.86119 35.344755 88.07722 -3.8784144 21.83546 -414.86119 0 Loop time of 0.0817282 on 1 procs for 43 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856106206 -414.86118516 -414.86118516 Force two-norm initial, final = 0.659584 0.119729 Force max component initial, final = 0.594111 0.106589 Final line search alpha, max atom move = 7.15777e-07 7.62939e-08 Iterations, force evaluations = 43 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05161 | 0.05161 | 0.05161 | 0.0 | 63.15 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 26.35 Comm | 0.0030923 | 0.0030923 | 0.0030923 | 0.0 | 3.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.08 Other | | 0.0054 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4429 -414.85331 -414.85331 210.60488 241.13097 49.611336 341.07233 -414.85331 0 4500 -414.86232 -414.86232 -176.44332 -194.26743 -163.17014 -171.89238 -414.86232 0 4507 -414.86239 -414.86239 3.377244 1.5489093 7.5565705 1.0262522 -414.86239 0 Loop time of 0.141181 on 1 procs for 78 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853314263 -414.862390588 -414.862390588 Force two-norm initial, final = 0.519647 0.0233766 Force max component initial, final = 0.412738 0.00915099 Final line search alpha, max atom move = 1.52588e-05 1.39633e-07 Iterations, force evaluations = 78 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085508 | 0.085508 | 0.085508 | 0.0 | 60.57 Neigh | 0.041034 | 0.041034 | 0.041034 | 0.0 | 29.06 Comm | 0.0054293 | 0.0054293 | 0.0054293 | 0.0 | 3.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.08 Other | | 0.009069 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4507 -414.86334 -414.86334 119.11104 106.08015 39.842523 211.41044 -414.86334 0 4509 -414.86334 -414.86334 -25.355483 -38.816243 -84.806303 47.556098 -414.86334 0 Loop time of 0.0257459 on 1 procs for 2 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863335019 -414.863340865 -414.863340865 Force two-norm initial, final = 0.296509 0.140311 Force max component initial, final = 0.255965 0.102697 Final line search alpha, max atom move = 3.97677e-07 4.08403e-08 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020554 | 0.020554 | 0.020554 | 0.0 | 79.83 Neigh | 0.002239 | 0.002239 | 0.002239 | 0.0 | 8.70 Comm | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002146 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4509 -414.86522 -414.86522 53.688481 37.031861 -65.863337 189.89692 -414.86522 0 4510 -414.86522 -414.86522 53.688481 37.031861 -65.863337 189.89692 -414.86522 0 Loop time of 0.0179689 on 1 procs for 1 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865223898 -414.865223898 -414.865223898 Force two-norm initial, final = 0.266631 0.266631 Force max component initial, final = 0.229962 0.229962 Final line search alpha, max atom move = 1.65884e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01522 | 0.01522 | 0.01522 | 0.0 | 84.70 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.91 Comm | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001505 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4510 -414.86652 -414.86652 89.961606 76.940055 -59.62079 252.56555 -414.86652 0 4511 -414.86652 -414.86652 89.961606 76.940055 -59.62079 252.56555 -414.86652 0 Loop time of 0.0167949 on 1 procs for 1 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866519237 -414.866519237 -414.866519237 Force two-norm initial, final = 0.348205 0.348205 Force max component initial, final = 0.305853 0.305853 Final line search alpha, max atom move = 6.23616e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014317 | 0.014317 | 0.014317 | 0.0 | 85.25 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.16 Comm | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001293 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4511 -414.86655 -414.86655 78.985887 73.736436 -66.073294 229.29452 -414.86655 0 4512 -414.86655 -414.86655 78.985887 73.736436 -66.073294 229.29452 -414.86655 0 Loop time of 0.0153451 on 1 procs for 1 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866548491 -414.866548491 -414.866548491 Force two-norm initial, final = 0.322614 0.322614 Force max component initial, final = 0.277672 0.277672 Final line search alpha, max atom move = 6.86907e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013005 | 0.013005 | 0.013005 | 0.0 | 84.75 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 4.56 Comm | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001194 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4512 -414.86538 -414.86538 22.175253 28.561802 -85.344875 123.30883 -414.86538 0 4513 -414.86538 -414.86538 22.175253 28.561802 -85.344875 123.30883 -414.86538 0 Loop time of 0.0196111 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865384765 -414.865384765 -414.865384765 Force two-norm initial, final = 0.203124 0.203124 Force max component initial, final = 0.149325 0.149325 Final line search alpha, max atom move = 2.55463e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016236 | 0.016236 | 0.016236 | 0.0 | 82.79 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 5.53 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001667 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4513 -414.86386 -414.86386 -72.851473 -50.413654 -117.03542 -51.105343 -414.86386 0 4536 -414.86406 -414.86406 49.679814 105.67943 -15.002737 58.362753 -414.86406 0 Loop time of 0.0623801 on 1 procs for 23 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863861357 -414.864058179 -414.864058179 Force two-norm initial, final = 0.170856 0.149662 Force max component initial, final = 0.141728 0.127971 Final line search alpha, max atom move = 2.98091e-07 3.8147e-08 Iterations, force evaluations = 23 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054806 | 0.054806 | 0.054806 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.12 Other | | 0.005651 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4536 -414.86328 -414.86328 -74.65057 0.89166794 -58.313084 -166.53029 -414.86328 0 4562 -414.8643 -414.8643 65.970178 -31.033919 51.266047 177.67841 -414.8643 0 Loop time of 0.0669501 on 1 procs for 26 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863282181 -414.864304651 -414.864304651 Force two-norm initial, final = 0.226433 0.227738 Force max component initial, final = 0.201639 0.21518 Final line search alpha, max atom move = 1.48271e-07 3.19051e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038911 | 0.038911 | 0.038911 | 0.0 | 58.12 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 31.32 Comm | 0.0027032 | 0.0027032 | 0.0027032 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004318 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 46 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4562 -414.86846 -414.86846 -97.424193 -172.32626 -7.9835317 -111.96278 -414.86846 0 4570 -414.86964 -414.86964 22.823646 25.35169 36.026565 7.0926844 -414.86964 0 Loop time of 0.0246999 on 1 procs for 8 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868463854 -414.869635774 -414.869635774 Force two-norm initial, final = 0.263994 0.0737534 Force max component initial, final = 0.208595 0.043595 Final line search alpha, max atom move = 1.88765e-06 8.2292e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019956 | 0.019956 | 0.019956 | 0.0 | 80.79 Neigh | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 7.98 Comm | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.001957 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4570 -414.88136 -414.88136 -171.01215 -144.69211 -34.044263 -334.30008 -414.88136 0 4591 -414.88588 -414.88588 -78.999962 -143.03213 -17.322331 -76.645427 -414.88588 0 Loop time of 0.040808 on 1 procs for 21 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881357888 -414.885884383 -414.885884383 Force two-norm initial, final = 0.457495 0.200179 Force max component initial, final = 0.404554 0.173006 Final line search alpha, max atom move = 4.08934e-07 7.07482e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029856 | 0.029856 | 0.029856 | 0.0 | 73.16 Neigh | 0.0065095 | 0.0065095 | 0.0065095 | 0.0 | 15.95 Comm | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002939 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4591 -414.90916 -414.90916 -279.428 -294.13235 -92.488025 -451.66362 -414.90916 0 4600 -414.9119 -414.9119 18.305036 13.206299 39.428176 2.2806343 -414.9119 0 4661 -414.91334 -414.91334 25.711247 40.904059 -15.741955 51.971637 -414.91334 0 Loop time of 0.210281 on 1 procs for 70 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.909161164 -414.913338551 -414.913338551 Force two-norm initial, final = 0.674173 0.130629 Force max component initial, final = 0.546372 0.0628735 Final line search alpha, max atom move = 6.06726e-07 3.8147e-08 Iterations, force evaluations = 70 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13291 | 0.13291 | 0.13291 | 0.0 | 63.21 Neigh | 0.054219 | 0.054219 | 0.054219 | 0.0 | 25.78 Comm | 0.0086215 | 0.0086215 | 0.0086215 | 0.0 | 4.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.08 Other | | 0.01432 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 124 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4661 -414.94593 -414.94593 -134.65345 -13.874262 -86.307076 -303.77902 -414.94593 0 4670 -414.9491 -414.9491 3.8717141 -7.5651605 -22.736938 41.917241 -414.9491 0 Loop time of 0.037204 on 1 procs for 9 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.94593262 -414.949101005 -414.949101005 Force two-norm initial, final = 0.423726 0.109043 Force max component initial, final = 0.367245 0.050685 Final line search alpha, max atom move = 7.52628e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0272 | 0.0272 | 0.0272 | 0.0 | 73.11 Neigh | 0.0058811 | 0.0058811 | 0.0058811 | 0.0 | 15.81 Comm | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.00286 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4670 -414.98455 -414.98455 -109.88501 28.261708 -86.227421 -271.68933 -414.98455 0 4700 -414.99411 -414.99411 -77.914424 -77.896558 -76.199633 -79.647081 -414.99411 0 4703 -414.99417 -414.99417 57.465938 61.805947 73.177433 37.414434 -414.99417 0 Loop time of 0.072957 on 1 procs for 33 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984554778 -414.994173336 -414.994173336 Force two-norm initial, final = 0.377929 0.143201 Force max component initial, final = 0.328348 0.0884032 Final line search alpha, max atom move = 3.48903e-07 3.08441e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043905 | 0.043905 | 0.043905 | 0.0 | 60.18 Neigh | 0.021212 | 0.021212 | 0.021212 | 0.0 | 29.07 Comm | 0.0029349 | 0.0029349 | 0.0029349 | 0.0 | 4.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.07 Other | | 0.004822 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4703 -415.0305 -415.0305 -41.320776 116.42383 20.663844 -261.05 -415.0305 0 4716 -415.03406 -415.03406 21.652942 5.5493678 25.648331 33.761129 -415.03406 0 Loop time of 0.0301299 on 1 procs for 13 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030497345 -415.034056962 -415.034056962 Force two-norm initial, final = 0.371692 0.094659 Force max component initial, final = 0.31533 0.0407977 Final line search alpha, max atom move = 9.35027e-07 3.8147e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021206 | 0.021206 | 0.021206 | 0.0 | 70.38 Neigh | 0.0058484 | 0.0058484 | 0.0058484 | 0.0 | 19.41 Comm | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001993 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4716 -415.06547 -415.06547 -100.46974 -15.454544 -23.362933 -262.59175 -415.06547 0 4763 -415.07989 -415.07989 137.69006 133.6497 249.70492 29.715561 -415.07989 0 Loop time of 0.087712 on 1 procs for 47 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.065470787 -415.079890903 -415.079890903 Force two-norm initial, final = 0.352049 0.346996 Force max component initial, final = 0.317127 0.301383 Final line search alpha, max atom move = 4.99447e-08 1.50525e-08 Iterations, force evaluations = 47 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058615 | 0.058615 | 0.058615 | 0.0 | 66.83 Neigh | 0.01938 | 0.01938 | 0.01938 | 0.0 | 22.10 Comm | 0.00315 | 0.00315 | 0.00315 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.09 Other | | 0.006487 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 39 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4763 -415.11029 -415.11029 -32.553845 0.90149653 207.46478 -306.02781 -415.11029 0 4772 -415.11209 -415.11209 20.816776 32.597964 2.8704603 26.981904 -415.11209 0 Loop time of 0.0272059 on 1 procs for 9 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11028552 -415.112087148 -415.112087148 Force two-norm initial, final = 0.46261 0.0880927 Force max component initial, final = 0.369321 0.0393316 Final line search alpha, max atom move = 1.31227e-06 5.16138e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020937 | 0.020937 | 0.020937 | 0.0 | 76.96 Neigh | 0.0031767 | 0.0031767 | 0.0031767 | 0.0 | 11.68 Comm | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002199 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4772 -415.13548 -415.13548 -180.2793 -197.57987 -41.528097 -301.72992 -415.13548 0 4787 -415.14017 -415.14017 99.392321 114.96982 56.640185 126.56696 -415.14017 0 Loop time of 0.0389371 on 1 procs for 15 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135476805 -415.140169461 -415.140169461 Force two-norm initial, final = 0.456878 0.251023 Force max component initial, final = 0.364079 0.152746 Final line search alpha, max atom move = 9.56888e-08 1.4616e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027837 | 0.027837 | 0.027837 | 0.0 | 71.49 Neigh | 0.0068135 | 0.0068135 | 0.0068135 | 0.0 | 17.50 Comm | 0.001333 | 0.001333 | 0.001333 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.00292 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4787 -415.15733 -415.15733 -105.00378 -158.46149 22.59592 -179.14576 -415.15733 0 4800 -415.16197 -415.16197 -117.4399 -259.53276 -300.63803 207.85109 -415.16197 0 4829 -415.1682 -415.1682 24.523327 40.374587 28.873085 4.3223101 -415.1682 0 Loop time of 0.0920141 on 1 procs for 42 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157328283 -415.168203408 -415.168203408 Force two-norm initial, final = 0.340045 0.0857324 Force max component initial, final = 0.216052 0.0486709 Final line search alpha, max atom move = 9.22984e-07 4.49225e-08 Iterations, force evaluations = 42 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055983 | 0.055983 | 0.055983 | 0.0 | 60.84 Neigh | 0.026263 | 0.026263 | 0.026263 | 0.0 | 28.54 Comm | 0.0035887 | 0.0035887 | 0.0035887 | 0.0 | 3.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.08 Other | | 0.006086 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 58 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4829 -415.1795 -415.1795 -137.81297 -198.3668 26.217685 -241.28979 -415.1795 0 4855 -415.18234 -415.18234 32.476227 32.299313 19.09906 46.030307 -415.18234 0 Loop time of 0.0704949 on 1 procs for 26 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179500253 -415.18233834 -415.18233834 Force two-norm initial, final = 0.389149 0.100997 Force max component initial, final = 0.290875 0.0554978 Final line search alpha, max atom move = 6.85332e-07 3.80344e-08 Iterations, force evaluations = 26 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050972 | 0.050972 | 0.050972 | 0.0 | 72.31 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 15.80 Comm | 0.0024703 | 0.0024703 | 0.0024703 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.10 Other | | 0.005848 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4855 -415.18343 -415.18343 -42.741227 -102.83903 44.675121 -70.059777 -415.18343 0 4858 -415.18348 -415.18348 28.541814 16.889168 45.26738 23.468895 -415.18348 0 Loop time of 0.0200651 on 1 procs for 3 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183432454 -415.183478513 -415.183478513 Force two-norm initial, final = 0.176992 0.100513 Force max component initial, final = 0.123934 0.0545422 Final line search alpha, max atom move = 6.99403e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01759 | 0.01759 | 0.01759 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001893 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4858 -415.17473 -415.17473 57.787354 26.950235 87.550153 58.861673 -415.17473 0 4859 -415.17473 -415.17473 57.787354 26.950235 87.550153 58.861673 -415.17473 0 Loop time of 0.019933 on 1 procs for 1 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.174730033 -415.174730033 -415.174730033 Force two-norm initial, final = 0.152 0.152 Force max component initial, final = 0.105499 0.105499 Final line search alpha, max atom move = 3.61586e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017428 | 0.017428 | 0.017428 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001921 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4859 -415.15895 -415.15895 239.3902 130.29521 260.22905 327.64633 -415.15895 0 4861 -415.15895 -415.15895 69.227397 -22.263742 83.566937 146.379 -415.15895 0 Loop time of 0.0214989 on 1 procs for 2 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158945482 -415.158951415 -415.158951415 Force two-norm initial, final = 0.538834 0.231166 Force max component initial, final = 0.394818 0.17641 Final line search alpha, max atom move = 2.1624e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017446 | 0.017446 | 0.017446 | 0.0 | 81.15 Neigh | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 7.20 Comm | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001807 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4861 -415.13982 -415.13982 186.43169 98.609978 134.73151 325.95359 -415.13982 0 4862 -415.13982 -415.13982 186.43169 98.609978 134.73151 325.95359 -415.13982 0 Loop time of 0.0194399 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139817843 -415.139817843 -415.139817843 Force two-norm initial, final = 0.469859 0.469859 Force max component initial, final = 0.392868 0.392868 Final line search alpha, max atom move = 4.85494e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016473 | 0.016473 | 0.016473 | 0.0 | 84.74 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 3.88 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001653 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4862 -415.11722 -415.11722 344.80779 266.40389 177.31106 590.70843 -415.11722 0 4881 -415.12345 -415.12345 36.903356 -122.6139 95.6058 137.71817 -415.12345 0 Loop time of 0.0433869 on 1 procs for 19 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117221943 -415.123447948 -415.123447948 Force two-norm initial, final = 0.843305 0.256017 Force max component initial, final = 0.711973 0.165996 Final line search alpha, max atom move = 1.17241e-07 1.94616e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031025 | 0.031025 | 0.031025 | 0.0 | 71.51 Neigh | 0.0076222 | 0.0076222 | 0.0076222 | 0.0 | 17.57 Comm | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003219 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4881 -415.10434 -415.10434 190.79386 26.337582 125.33089 420.71311 -415.10434 0 4882 -415.10434 -415.10434 190.79386 26.337582 125.33089 420.71311 -415.10434 0 Loop time of 0.0232139 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.104341714 -415.104341714 -415.104341714 Force two-norm initial, final = 0.537668 0.537668 Force max component initial, final = 0.507344 0.507344 Final line search alpha, max atom move = 3.75948e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019297 | 0.019297 | 0.019297 | 0.0 | 83.13 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 4.63 Comm | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.13 Other | | 0.002121 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4882 -415.08653 -415.08653 321.34297 98.253256 159.93299 705.84267 -415.08653 0 4900 -415.09103 -415.09103 10.445217 26.989387 -4.5877878 8.9340515 -415.09103 0 Loop time of 0.0397329 on 1 procs for 18 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086531811 -415.091025703 -415.091025703 Force two-norm initial, final = 0.893051 0.0635096 Force max component initial, final = 0.851185 0.0325731 Final line search alpha, max atom move = 2.18345e-06 7.11215e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025691 | 0.025691 | 0.025691 | 0.0 | 64.66 Neigh | 0.010065 | 0.010065 | 0.010065 | 0.0 | 25.33 Comm | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002492 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4900 -415.07829 -415.07829 109.6406 44.318072 31.492268 253.11145 -415.07829 0 4935 -415.08108 -415.08108 14.814438 -1.7747046 17.320105 28.897913 -415.08108 0 Loop time of 0.06969 on 1 procs for 35 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078293111 -415.081083349 -415.081083349 Force two-norm initial, final = 0.324859 0.0588665 Force max component initial, final = 0.305396 0.0348606 Final line search alpha, max atom move = 2.54877e-06 8.88515e-08 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043808 | 0.043808 | 0.043808 | 0.0 | 62.86 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 26.42 Comm | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.00464 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4935 -415.07334 -415.07334 89.191876 -8.3207443 50.833046 225.06333 -415.07334 0 4944 -415.07378 -415.07378 28.91063 15.090176 20.388103 51.253611 -415.07378 0 Loop time of 0.024806 on 1 procs for 9 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.07333793 -415.073778269 -415.073778269 Force two-norm initial, final = 0.284103 0.0896465 Force max component initial, final = 0.271619 0.0618455 Final line search alpha, max atom move = 1.12328e-06 6.94696e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017202 | 0.017202 | 0.017202 | 0.0 | 69.34 Neigh | 0.0050933 | 0.0050933 | 0.0050933 | 0.0 | 20.53 Comm | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001604 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4944 -415.07045 -415.07045 91.031742 13.039742 48.021444 212.03404 -415.07045 0 4945 -415.07045 -415.07045 91.031742 13.039742 48.021444 212.03404 -415.07045 0 Loop time of 0.014513 on 1 procs for 1 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.070445226 -415.070445226 -415.070445226 Force two-norm initial, final = 0.271214 0.271214 Force max component initial, final = 0.255925 0.255925 Final line search alpha, max atom move = 1.49056e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01224 | 0.01224 | 0.01224 | 0.0 | 84.34 Neigh | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 4.83 Comm | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001139 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4945 -415.07145 -415.07145 145.55056 30.389104 62.860049 343.40252 -415.07145 0 4957 -415.07217 -415.07217 41.954575 79.888027 46.872044 -0.89634663 -415.07217 0 Loop time of 0.0378509 on 1 procs for 12 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.071447429 -415.072168978 -415.072168978 Force two-norm initial, final = 0.429935 0.12327 Force max component initial, final = 0.414486 0.0964619 Final line search alpha, max atom move = 7.90923e-07 7.62939e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025308 | 0.025308 | 0.025308 | 0.0 | 66.86 Neigh | 0.0083408 | 0.0083408 | 0.0083408 | 0.0 | 22.04 Comm | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002768 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4957 -415.07771 -415.07771 83.649617 117.75719 47.09884 86.092823 -415.07771 0 4958 -415.07771 -415.07771 83.649617 117.75719 47.09884 86.092823 -415.07771 0 Loop time of 0.014977 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.077714455 -415.077714455 -415.077714455 Force two-norm initial, final = 0.194333 0.194333 Force max component initial, final = 0.142157 0.142157 Final line search alpha, max atom move = 2.68345e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013316 | 0.013316 | 0.013316 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001243 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4958 -415.08718 -415.08718 110.84142 165.09308 37.504746 129.92644 -415.08718 0 4959 -415.08718 -415.08718 110.84142 165.09308 37.504746 129.92644 -415.08718 0 Loop time of 0.016475 on 1 procs for 1 steps with 116 atoms 121.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.087175413 -415.087175413 -415.087175413 Force two-norm initial, final = 0.26552 0.26552 Force max component initial, final = 0.199301 0.199301 Final line search alpha, max atom move = 9.57021e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013671 | 0.013671 | 0.013671 | 0.0 | 82.98 Neigh | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 6.47 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001199 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4959 -415.09981 -415.09981 115.34723 195.92048 26.626431 123.49478 -415.09981 0 4960 -415.09981 -415.09981 115.34723 195.92048 26.626431 123.49478 -415.09981 0 Loop time of 0.019299 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099813226 -415.099813226 -415.099813226 Force two-norm initial, final = 0.290112 0.290112 Force max component initial, final = 0.236516 0.236516 Final line search alpha, max atom move = 8.06437e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016944 | 0.016944 | 0.016944 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001769 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4960 -415.11447 -415.11447 83.993882 173.06146 21.660604 57.259576 -415.11447 0 4961 -415.11447 -415.11447 83.993882 173.06146 21.660604 57.259576 -415.11447 0 Loop time of 0.019696 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114465376 -415.114465376 -415.114465376 Force two-norm initial, final = 0.238628 0.238628 Force max component initial, final = 0.20892 0.20892 Final line search alpha, max atom move = 1.82591e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017317 | 0.017317 | 0.017317 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001787 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4961 -415.12976 -415.12976 6.131932 66.200477 22.234794 -70.039474 -415.12976 0 4979 -415.13149 -415.13149 -32.449415 -27.197781 -43.420315 -26.730151 -415.13149 0 Loop time of 0.042244 on 1 procs for 18 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129761739 -415.131490017 -415.131490017 Force two-norm initial, final = 0.174832 0.074619 Force max component initial, final = 0.0845518 0.052415 Final line search alpha, max atom move = 1.89089e-06 9.91112e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026128 | 0.026128 | 0.026128 | 0.0 | 61.85 Neigh | 0.011763 | 0.011763 | 0.011763 | 0.0 | 27.85 Comm | 0.001641 | 0.001641 | 0.001641 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.002685 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4979 -415.14733 -415.14733 -148.89253 -206.61214 -45.979003 -194.08644 -415.14733 0 4990 -415.14778 -415.14778 1.4725861 0.10755942 1.6656576 2.6445413 -415.14778 0 Loop time of 0.0311611 on 1 procs for 11 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147328147 -415.147783592 -415.147783592 Force two-norm initial, final = 0.352161 0.0264018 Force max component initial, final = 0.249429 0.0052586 Final line search alpha, max atom move = 1.52588e-05 8.02398e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023463 | 0.023463 | 0.023463 | 0.0 | 75.30 Neigh | 0.0043535 | 0.0043535 | 0.0043535 | 0.0 | 13.97 Comm | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002265 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4990 -415.16294 -415.16294 -123.43172 -190.47702 -12.059954 -167.75817 -415.16294 0 4994 -415.16307 -415.16307 34.593265 59.956853 -9.1661612 52.989102 -415.16307 0 Loop time of 0.027138 on 1 procs for 4 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162941621 -415.163073346 -415.163073346 Force two-norm initial, final = 0.312817 0.114484 Force max component initial, final = 0.229901 0.0723693 Final line search alpha, max atom move = 5.08509e-07 3.68004e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020767 | 0.020767 | 0.020767 | 0.0 | 76.52 Neigh | 0.003283 | 0.003283 | 0.003283 | 0.0 | 12.10 Comm | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.002189 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4994 -415.17508 -415.17508 -58.735149 -65.789244 -34.854773 -75.561428 -415.17508 0 5000 -415.17625 -415.17625 1.3172375 25.733733 -13.350947 -8.4310734 -415.17625 0 5007 -415.17641 -415.17641 24.097359 76.056083 -5.5465345 1.7825285 -415.17641 0 Loop time of 0.039676 on 1 procs for 13 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175075039 -415.176412301 -415.176412301 Force two-norm initial, final = 0.165308 0.0962283 Force max component initial, final = 0.0911811 0.0917841 Final line search alpha, max atom move = 8.31233e-07 7.62939e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029263 | 0.029263 | 0.029263 | 0.0 | 73.75 Neigh | 0.0058494 | 0.0058494 | 0.0058494 | 0.0 | 14.74 Comm | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 3.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003172 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5007 -415.18328 -415.18328 -9.8651722 66.323947 -38.060381 -57.859082 -415.18328 0 5009 -415.1833 -415.1833 29.936014 30.014689 28.64515 31.148204 -415.1833 0 Loop time of 0.0145259 on 1 procs for 2 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183284363 -415.183304277 -415.183304277 Force two-norm initial, final = 0.123457 0.0757573 Force max component initial, final = 0.0800246 0.0375845 Final line search alpha, max atom move = 1.19982e-06 4.50949e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012269 | 0.012269 | 0.012269 | 0.0 | 84.46 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 4.78 Comm | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001134 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5009 -415.18182 -415.18182 64.767564 131.19558 6.84445 56.262659 -415.18182 0 5010 -415.18182 -415.18182 64.767564 131.19558 6.84445 56.262659 -415.18182 0 Loop time of 0.0175629 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181822489 -415.181822489 -415.181822489 Force two-norm initial, final = 0.175322 0.175322 Force max component initial, final = 0.158288 0.158288 Final line search alpha, max atom move = 2.40997e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015462 | 0.015462 | 0.015462 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001609 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5010 -415.1705 -415.1705 159.40309 311.01817 4.8445101 162.34658 -415.1705 0 5020 -415.17063 -415.17063 3.1637395 4.5784943 1.9263089 2.9864153 -415.17063 0 Loop time of 0.0206721 on 1 procs for 10 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170503785 -415.170630684 -415.170630684 Force two-norm initial, final = 0.424545 0.0182972 Force max component initial, final = 0.375245 0.00552312 Final line search alpha, max atom move = 3.05176e-05 1.68552e-07 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018492 | 0.018492 | 0.018492 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.06 Other | | 0.001628 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5020 -415.14952 -415.14952 129.87632 201.65345 16.763259 171.21224 -415.14952 0 5029 -415.14953 -415.14953 69.414484 133.29124 -31.647572 106.59978 -415.14953 0 Loop time of 0.0389221 on 1 procs for 9 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149520298 -415.149527813 -415.149527813 Force two-norm initial, final = 0.326655 0.219696 Force max component initial, final = 0.243347 0.160857 Final line search alpha, max atom move = 2.37149e-07 3.8147e-08 Iterations, force evaluations = 9 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027777 | 0.027777 | 0.027777 | 0.0 | 71.37 Neigh | 0.0070467 | 0.0070467 | 0.0070467 | 0.0 | 18.10 Comm | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002737 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5029 -415.11846 -415.11846 190.58764 278.01227 -14.564006 308.31464 -415.11846 0 5056 -415.12114 -415.12114 24.997831 28.512165 34.7265 11.754827 -415.12114 0 Loop time of 0.0631061 on 1 procs for 27 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11845743 -415.1211449 -415.1211449 Force two-norm initial, final = 0.524448 0.06272 Force max component initial, final = 0.372092 0.0419318 Final line search alpha, max atom move = 1.68043e-06 7.04635e-08 Iterations, force evaluations = 27 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043139 | 0.043139 | 0.043139 | 0.0 | 68.36 Neigh | 0.013269 | 0.013269 | 0.013269 | 0.0 | 21.03 Comm | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.00439 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5056 -415.0838 -415.0838 117.58874 76.473805 48.890894 227.40153 -415.0838 0 5057 -415.0838 -415.0838 117.58874 76.473805 48.890894 227.40153 -415.0838 0 Loop time of 0.017977 on 1 procs for 1 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08380199 -415.08380199 -415.08380199 Force two-norm initial, final = 0.30965 0.30965 Force max component initial, final = 0.274515 0.274515 Final line search alpha, max atom move = 6.94807e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014919 | 0.014919 | 0.014919 | 0.0 | 82.99 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 6.12 Comm | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.0014 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -415.03777 -415.03777 175.75403 21.149981 56.477585 449.63452 -415.03777 0 5060 -415.03787 -415.03787 119.70521 114.8211 120.46995 123.82458 -415.03787 0 Loop time of 0.0259008 on 1 procs for 3 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03777165 -415.037872188 -415.037872188 Force two-norm initial, final = 0.579564 0.312411 Force max component initial, final = 0.54279 0.149411 Final line search alpha, max atom move = 6.646e-08 9.92987e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019747 | 0.019747 | 0.019747 | 0.0 | 76.24 Neigh | 0.0032423 | 0.0032423 | 0.0032423 | 0.0 | 12.52 Comm | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002024 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5060 -414.98455 -414.98455 160.86824 -8.1839846 127.7448 363.04392 -414.98455 0 5092 -414.99581 -414.99581 15.649345 10.519543 14.366459 22.062034 -414.99581 0 Loop time of 0.068064 on 1 procs for 32 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984550985 -414.995813262 -414.995813262 Force two-norm initial, final = 0.549813 0.0479053 Force max component initial, final = 0.4383 0.0266324 Final line search alpha, max atom move = 3.17969e-06 8.46828e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039964 | 0.039964 | 0.039964 | 0.0 | 58.72 Neigh | 0.020829 | 0.020829 | 0.020829 | 0.0 | 30.60 Comm | 0.0028067 | 0.0028067 | 0.0028067 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.07 Other | | 0.004415 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 47 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5092 -414.94547 -414.94547 93.87558 -70.967218 39.309396 313.28456 -414.94547 0 5100 -414.94725 -414.94725 113.1515 7.631094 63.007103 268.81629 -414.94725 0 5126 -414.9491 -414.9491 16.226051 -0.34868041 22.881933 26.1449 -414.9491 0 Loop time of 0.0699768 on 1 procs for 34 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.945473188 -414.949096757 -414.949096757 Force two-norm initial, final = 0.408889 0.059767 Force max component initial, final = 0.378373 0.0315676 Final line search alpha, max atom move = 3.52328e-06 1.11222e-07 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043383 | 0.043383 | 0.043383 | 0.0 | 62.00 Neigh | 0.01913 | 0.01913 | 0.01913 | 0.0 | 27.34 Comm | 0.0026541 | 0.0026541 | 0.0026541 | 0.0 | 3.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.11 Other | | 0.004711 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5126 -414.90357 -414.90357 162.27044 35.813647 66.283976 384.71369 -414.90357 0 5148 -414.90766 -414.90766 61.710665 78.131689 32.270883 74.729424 -414.90766 0 Loop time of 0.054605 on 1 procs for 22 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903569299 -414.907655028 -414.907655028 Force two-norm initial, final = 0.490024 0.15518 Force max component initial, final = 0.464767 0.0944445 Final line search alpha, max atom move = 4.03909e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03681 | 0.03681 | 0.03681 | 0.0 | 67.41 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 21.43 Comm | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.004106 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5148 -414.873 -414.873 263.99207 226.55508 91.908948 473.51217 -414.873 0 5157 -414.87577 -414.87577 66.318029 54.513629 -15.561603 160.00206 -414.87577 0 Loop time of 0.0327361 on 1 procs for 9 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.872998967 -414.87577306 -414.87577306 Force two-norm initial, final = 0.656672 0.228054 Force max component initial, final = 0.572256 0.193371 Final line search alpha, max atom move = 1.86706e-07 3.61037e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021971 | 0.021971 | 0.021971 | 0.0 | 67.12 Neigh | 0.0073793 | 0.0073793 | 0.0073793 | 0.0 | 22.54 Comm | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002182 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5157 -414.85338 -414.85338 274.12123 233.47411 48.537604 540.35198 -414.85338 0 5200 -414.86289 -414.86289 6.6239666 -4.1900232 23.674975 0.3869476 -414.86289 0 5235 -414.86777 -414.86777 4.1409532 -13.691275 23.33495 2.779185 -414.86777 0 Loop time of 0.121272 on 1 procs for 78 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853383729 -414.867774949 -414.867774949 Force two-norm initial, final = 0.725187 0.0383492 Force max component initial, final = 0.653355 0.028247 Final line search alpha, max atom move = 7.62939e-06 2.15508e-07 Iterations, force evaluations = 78 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080679 | 0.080679 | 0.080679 | 0.0 | 66.53 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 23.07 Comm | 0.0043607 | 0.0043607 | 0.0043607 | 0.0 | 3.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.08 Other | | 0.008135 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 65 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5235 -414.85949 -414.85949 168.53309 130.46491 74.74905 300.38531 -414.85949 0 5237 -414.8595 -414.8595 24.63584 -9.9434618 -53.519775 137.37076 -414.8595 0 Loop time of 0.0177948 on 1 procs for 2 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859491459 -414.859497834 -414.859497834 Force two-norm initial, final = 0.41638 0.200551 Force max component initial, final = 0.363479 0.166238 Final line search alpha, max atom move = 2.29473e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014413 | 0.014413 | 0.014413 | 0.0 | 80.99 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 8.86 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.16 Other | | 0.001262 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5237 -414.85491 -414.85491 153.52625 104.44211 -15.170656 371.30728 -414.85491 0 5240 -414.855 -414.855 112.46465 114.38612 121.8377 101.17013 -414.855 0 Loop time of 0.0219481 on 1 procs for 3 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854906309 -414.854997854 -414.854997854 Force two-norm initial, final = 0.493343 0.283714 Force max component initial, final = 0.449385 0.147515 Final line search alpha, max atom move = 1.42325e-07 2.09951e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017438 | 0.017438 | 0.017438 | 0.0 | 79.45 Neigh | 0.0021937 | 0.0021937 | 0.0021937 | 0.0 | 9.99 Comm | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001636 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5240 -414.8528 -414.8528 198.45429 194.08941 144.73752 256.53593 -414.8528 0 5262 -414.85925 -414.85925 120.75571 216.90225 184.75477 -39.38988 -414.85925 0 Loop time of 0.06019 on 1 procs for 22 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.852802284 -414.859249451 -414.859249451 Force two-norm initial, final = 0.472689 0.352552 Force max component initial, final = 0.31051 0.262652 Final line search alpha, max atom move = 7.46474e-08 1.96063e-08 Iterations, force evaluations = 22 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040653 | 0.040653 | 0.040653 | 0.0 | 67.54 Neigh | 0.012612 | 0.012612 | 0.012612 | 0.0 | 20.95 Comm | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.004652 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5262 -414.85975 -414.85975 153.35193 253.24301 190.29836 16.514425 -414.85975 0 5263 -414.85975 -414.85975 153.35193 253.24301 190.29836 16.514425 -414.85975 0 Loop time of 0.019228 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859748893 -414.859748893 -414.859748893 Force two-norm initial, final = 0.388278 0.388278 Force max component initial, final = 0.306628 0.306628 Final line search alpha, max atom move = 6.2204e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016865 | 0.016865 | 0.016865 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.00181 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5263 -414.86019 -414.86019 138.45096 248.30772 182.93073 -15.885568 -414.86019 0 5264 -414.86019 -414.86019 138.45096 248.30772 182.93073 -15.885568 -414.86019 0 Loop time of 0.0209689 on 1 procs for 1 steps with 116 atoms 114.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860186533 -414.860186533 -414.860186533 Force two-norm initial, final = 0.377881 0.377881 Force max component initial, final = 0.300652 0.300652 Final line search alpha, max atom move = 6.34404e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018401 | 0.018401 | 0.018401 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001963 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -414.86056 -414.86056 78.527963 203.65333 162.72072 -130.79016 -414.86056 0 5271 -414.86098 -414.86098 4.6960106 -34.580852 20.321737 28.347147 -414.86098 0 Loop time of 0.0315619 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860561975 -414.860979686 -414.860979686 Force two-norm initial, final = 0.357686 0.0763197 Force max component initial, final = 0.246584 0.0418595 Final line search alpha, max atom move = 1.82262e-06 7.62939e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024084 | 0.024084 | 0.024084 | 0.0 | 76.31 Neigh | 0.0037179 | 0.0037179 | 0.0037179 | 0.0 | 11.78 Comm | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002632 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5271 -414.86196 -414.86196 -94.06615 -113.03727 -13.329351 -155.83182 -414.86196 0 5283 -414.86246 -414.86246 15.953917 24.363812 7.3922629 16.105676 -414.86246 0 Loop time of 0.039618 on 1 procs for 12 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861960579 -414.862461346 -414.862461346 Force two-norm initial, final = 0.239493 0.0536188 Force max component initial, final = 0.188689 0.0294982 Final line search alpha, max atom move = 2.58639e-06 7.62939e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029469 | 0.029469 | 0.029469 | 0.0 | 74.38 Neigh | 0.0053382 | 0.0053382 | 0.0053382 | 0.0 | 13.47 Comm | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003384 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5283 -414.86566 -414.86566 -118.31827 -86.538478 -40.857594 -227.55872 -414.86566 0 5291 -414.86636 -414.86636 32.066474 -9.4999101 -8.1458049 113.84514 -414.86636 0 Loop time of 0.027607 on 1 procs for 8 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865655349 -414.866362682 -414.866362682 Force two-norm initial, final = 0.308593 0.145146 Force max component initial, final = 0.275485 0.137848 Final line search alpha, max atom move = 5.53465e-07 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019737 | 0.019737 | 0.019737 | 0.0 | 71.49 Neigh | 0.0048256 | 0.0048256 | 0.0048256 | 0.0 | 17.48 Comm | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.00205 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5291 -414.87394 -414.87394 -135.24656 -153.97338 -69.322191 -182.44411 -414.87394 0 5298 -414.87609 -414.87609 147.02169 170.81138 44.177137 226.07655 -414.87609 0 Loop time of 0.0277479 on 1 procs for 7 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.873935182 -414.876085707 -414.876085707 Force two-norm initial, final = 0.320513 0.352468 Force max component initial, final = 0.220807 0.27359 Final line search alpha, max atom move = 5.43626e-08 1.48731e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02157 | 0.02157 | 0.02157 | 0.0 | 77.74 Neigh | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 10.56 Comm | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.11 Other | | 0.00224 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5298 -414.8923 -414.8923 -49.729385 -0.59474795 -25.751138 -122.84227 -414.8923 0 5300 -414.89239 -414.89239 -57.233175 -125.24029 -89.819506 43.360272 -414.89239 0 5308 -414.89505 -414.89505 51.236661 42.769133 49.929305 61.011543 -414.89505 0 Loop time of 0.040092 on 1 procs for 10 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.892304914 -414.89505368 -414.89505368 Force two-norm initial, final = 0.189583 0.131184 Force max component initial, final = 0.148591 0.073801 Final line search alpha, max atom move = 3.58836e-07 2.64825e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025813 | 0.025813 | 0.025813 | 0.0 | 64.38 Neigh | 0.0097682 | 0.0097682 | 0.0097682 | 0.0 | 24.36 Comm | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 3.89 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.002892 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5308 -414.92057 -414.92057 -140.84659 -101.07859 -17.616684 -303.84449 -414.92057 0 5320 -414.92481 -414.92481 68.154468 86.545863 139.6103 -21.692759 -414.92481 0 Loop time of 0.0372291 on 1 procs for 12 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920568935 -414.924814802 -414.924814802 Force two-norm initial, final = 0.412752 0.219654 Force max component initial, final = 0.367423 0.168753 Final line search alpha, max atom move = 1.32675e-07 2.23893e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026721 | 0.026721 | 0.026721 | 0.0 | 71.77 Neigh | 0.0063331 | 0.0063331 | 0.0063331 | 0.0 | 17.01 Comm | 0.001291 | 0.001291 | 0.001291 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.00285 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5320 -414.95816 -414.95816 -78.779192 39.309881 83.427166 -359.07462 -414.95816 0 5340 -414.96635 -414.96635 22.508855 0.23455104 41.326966 25.965049 -414.96635 0 Loop time of 0.0507939 on 1 procs for 20 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958157523 -414.966347213 -414.966347213 Force two-norm initial, final = 0.472448 0.0964654 Force max component initial, final = 0.43401 0.049921 Final line search alpha, max atom move = 7.64146e-07 3.8147e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035821 | 0.035821 | 0.035821 | 0.0 | 70.52 Neigh | 0.0093303 | 0.0093303 | 0.0093303 | 0.0 | 18.37 Comm | 0.0017395 | 0.0017395 | 0.0017395 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.10 Other | | 0.00385 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5340 -415.00548 -415.00548 -71.535589 58.183689 4.2370152 -277.02747 -415.00548 0 5400 -415.01331 -415.01331 106.06912 157.59347 57.860504 102.7534 -415.01331 0 Loop time of 0.111459 on 1 procs for 60 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.005480494 -415.013305035 -415.013305035 Force two-norm initial, final = 0.354965 0.238404 Force max component initial, final = 0.334681 0.190233 Final line search alpha, max atom move = 2.00527e-07 3.8147e-08 Iterations, force evaluations = 60 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069146 | 0.069146 | 0.069146 | 0.0 | 62.04 Neigh | 0.030218 | 0.030218 | 0.030218 | 0.0 | 27.11 Comm | 0.0044405 | 0.0044405 | 0.0044405 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.07 Other | | 0.007572 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5400 -415.05163 -415.05163 17.709621 210.97496 33.626709 -191.4728 -415.05163 0 5419 -415.05356 -415.05356 24.138575 26.085549 14.716386 31.61379 -415.05356 0 Loop time of 0.039072 on 1 procs for 19 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05163102 -415.05355734 -415.05355734 Force two-norm initial, final = 0.360287 0.0661183 Force max component initial, final = 0.254748 0.0381887 Final line search alpha, max atom move = 1.76707e-06 6.74821e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027304 | 0.027304 | 0.027304 | 0.0 | 69.88 Neigh | 0.007704 | 0.007704 | 0.007704 | 0.0 | 19.72 Comm | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002628 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5419 -415.08656 -415.08656 -93.398203 -7.1501871 -7.5889327 -265.45549 -415.08656 0 5428 -415.08807 -415.08807 -0.28776203 -0.062238885 -33.775048 32.974 -415.08807 0 Loop time of 0.033637 on 1 procs for 9 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086555515 -415.088074648 -415.088074648 Force two-norm initial, final = 0.335588 0.0809265 Force max component initial, final = 0.320497 0.0407642 Final line search alpha, max atom move = 9.53088e-07 3.88519e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020831 | 0.020831 | 0.020831 | 0.0 | 61.93 Neigh | 0.0094795 | 0.0094795 | 0.0094795 | 0.0 | 28.18 Comm | 0.001179 | 0.001179 | 0.001179 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002119 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5428 -415.1141 -415.1141 -153.86215 -139.3953 -58.854308 -263.33683 -415.1141 0 5461 -415.12141 -415.12141 84.229509 159.86701 56.380893 36.440629 -415.12141 0 Loop time of 0.060977 on 1 procs for 33 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114097768 -415.121414688 -415.121414688 Force two-norm initial, final = 0.386876 0.21567 Force max component initial, final = 0.317878 0.192877 Final line search alpha, max atom move = 1.51082e-07 2.91401e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040642 | 0.040642 | 0.040642 | 0.0 | 66.65 Neigh | 0.013905 | 0.013905 | 0.013905 | 0.0 | 22.80 Comm | 0.002192 | 0.002192 | 0.002192 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.004186 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5461 -415.14375 -415.14375 -99.329013 -61.573176 37.639193 -274.05306 -415.14375 0 5472 -415.14502 -415.14502 13.283704 16.687314 42.538651 -19.374852 -415.14502 0 Loop time of 0.029547 on 1 procs for 11 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143751594 -415.145018102 -415.145018102 Force two-norm initial, final = 0.357139 0.0867283 Force max component initial, final = 0.330626 0.0513022 Final line search alpha, max atom move = 1.48715e-06 7.62939e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021874 | 0.021874 | 0.021874 | 0.0 | 74.03 Neigh | 0.004478 | 0.004478 | 0.004478 | 0.0 | 15.16 Comm | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002167 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5472 -415.15888 -415.15888 -152.2579 -219.6712 39.052392 -276.15491 -415.15888 0 5491 -415.16424 -415.16424 101.22511 77.135678 201.88162 24.658034 -415.16424 0 Loop time of 0.041765 on 1 procs for 19 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158882888 -415.164238287 -415.164238287 Force two-norm initial, final = 0.442246 0.281005 Force max component initial, final = 0.333096 0.243349 Final line search alpha, max atom move = 1.27906e-07 3.11258e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028467 | 0.028467 | 0.028467 | 0.0 | 68.16 Neigh | 0.0088313 | 0.0088313 | 0.0088313 | 0.0 | 21.15 Comm | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.002921 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5491 -415.17118 -415.17118 -13.240877 -107.93416 233.19081 -164.97928 -415.17118 0 5493 -415.17131 -415.17131 41.487615 45.402116 25.706528 53.354202 -415.17131 0 Loop time of 0.017386 on 1 procs for 2 steps with 116 atoms 115.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171182036 -415.171313649 -415.171313649 Force two-norm initial, final = 0.381989 0.135746 Force max component initial, final = 0.281118 0.0643364 Final line search alpha, max atom move = 5.60133e-07 3.60369e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015321 | 0.015321 | 0.015321 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001558 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5493 -415.16772 -415.16772 8.3402079 -39.622505 76.292695 -11.649566 -415.16772 0 5500 -415.16892 -415.16892 72.52064 67.046114 45.180072 105.33573 -415.16892 0 5502 -415.16893 -415.16893 62.120089 57.294059 39.660077 89.406132 -415.16893 0 Loop time of 0.0329261 on 1 procs for 9 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1677211 -415.168927037 -415.168927037 Force two-norm initial, final = 0.145183 0.158791 Force max component initial, final = 0.0919654 0.107779 Final line search alpha, max atom move = 3.53937e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026683 | 0.026683 | 0.026683 | 0.0 | 81.04 Neigh | 0.002084 | 0.002084 | 0.002084 | 0.0 | 6.33 Comm | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 3.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.003076 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5502 -415.15647 -415.15647 112.03072 87.382356 95.003953 153.70585 -415.15647 0 5504 -415.15648 -415.15648 80.295168 57.270721 63.854707 119.76007 -415.15648 0 Loop time of 0.0225239 on 1 procs for 2 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156470987 -415.156477274 -415.156477274 Force two-norm initial, final = 0.260569 0.202198 Force max component initial, final = 0.185263 0.144351 Final line search alpha, max atom move = 2.64265e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017826 | 0.017826 | 0.017826 | 0.0 | 79.14 Neigh | 0.0022111 | 0.0022111 | 0.0022111 | 0.0 | 9.82 Comm | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001784 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5504 -415.13956 -415.13956 249.49273 156.77801 203.35102 388.34916 -415.13956 0 5505 -415.13956 -415.13956 249.49273 156.77801 203.35102 388.34916 -415.13956 0 Loop time of 0.0206351 on 1 procs for 1 steps with 116 atoms 116.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139558826 -415.139558826 -415.139558826 Force two-norm initial, final = 0.580486 0.580486 Force max component initial, final = 0.468101 0.468101 Final line search alpha, max atom move = 2.03733e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017151 | 0.017151 | 0.017151 | 0.0 | 83.11 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 5.05 Comm | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001806 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5505 -415.11725 -415.11725 364.56475 268.92747 250.61092 574.15587 -415.11725 0 5524 -415.12253 -415.12253 62.890413 23.678151 74.495758 90.49733 -415.12253 0 Loop time of 0.0429831 on 1 procs for 19 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117254033 -415.122530049 -415.122530049 Force two-norm initial, final = 0.848819 0.151192 Force max component initial, final = 0.692065 0.109078 Final line search alpha, max atom move = 3.02676e-07 3.30153e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028733 | 0.028733 | 0.028733 | 0.0 | 66.85 Neigh | 0.0096126 | 0.0096126 | 0.0096126 | 0.0 | 22.36 Comm | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.003037 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5524 -415.10094 -415.10094 202.88901 186.70427 91.450163 330.5126 -415.10094 0 5525 -415.10094 -415.10094 202.88901 186.70427 91.450163 330.5126 -415.10094 0 Loop time of 0.0179071 on 1 procs for 1 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.100944237 -415.100944237 -415.100944237 Force two-norm initial, final = 0.478203 0.478203 Force max component initial, final = 0.398585 0.398585 Final line search alpha, max atom move = 4.78529e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015184 | 0.015184 | 0.015184 | 0.0 | 84.79 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.92 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001456 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5525 -415.07954 -415.07954 333.23913 312.84169 93.526152 593.34956 -415.07954 0 5539 -415.08331 -415.08331 11.927768 31.127254 -34.133763 38.789814 -415.08331 0 Loop time of 0.0388069 on 1 procs for 14 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.07954121 -415.083309837 -415.083309837 Force two-norm initial, final = 0.830738 0.0976452 Force max component initial, final = 0.715557 0.0467707 Final line search alpha, max atom move = 6.85823e-07 3.20764e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027611 | 0.027611 | 0.027611 | 0.0 | 71.15 Neigh | 0.0069063 | 0.0069063 | 0.0069063 | 0.0 | 17.80 Comm | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002922 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5539 -415.06618 -415.06618 107.19409 87.856422 -40.31807 274.04392 -415.06618 0 5543 -415.06626 -415.06626 33.014383 36.154307 47.673888 15.214955 -415.06626 0 Loop time of 0.0257399 on 1 procs for 4 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066182763 -415.066259509 -415.066259509 Force two-norm initial, final = 0.368382 0.134747 Force max component initial, final = 0.330667 0.0575471 Final line search alpha, max atom move = 6.62882e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020492 | 0.020492 | 0.020492 | 0.0 | 79.61 Neigh | 0.0022237 | 0.0022237 | 0.0022237 | 0.0 | 8.64 Comm | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.002185 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5543 -415.05241 -415.05241 102.79884 32.360571 47.966356 228.0696 -415.05241 0 5544 -415.05241 -415.05241 102.79884 32.360571 47.966356 228.0696 -415.05241 0 Loop time of 0.0152168 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052407138 -415.052407138 -415.052407138 Force two-norm initial, final = 0.322361 0.322361 Force max component initial, final = 0.275224 0.275224 Final line search alpha, max atom move = 6.93016e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012832 | 0.012832 | 0.012832 | 0.0 | 84.33 Neigh | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 5.28 Comm | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.06 Other | | 0.001131 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5544 -415.04276 -415.04276 162.59439 7.9114105 57.184193 422.68757 -415.04276 0 5557 -415.04657 -415.04657 91.152385 88.920938 91.374899 93.161317 -415.04657 0 Loop time of 0.0375531 on 1 procs for 13 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.042763079 -415.046569456 -415.046569456 Force two-norm initial, final = 0.54659 0.233112 Force max component initial, final = 0.510081 0.112381 Final line search alpha, max atom move = 1.69721e-07 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026377 | 0.026377 | 0.026377 | 0.0 | 70.24 Neigh | 0.0071442 | 0.0071442 | 0.0071442 | 0.0 | 19.02 Comm | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002677 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5557 -415.04291 -415.04291 139.91024 78.896375 99.697328 241.13703 -415.04291 0 5558 -415.04291 -415.04291 139.91024 78.896375 99.697328 241.13703 -415.04291 0 Loop time of 0.015574 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.042906637 -415.042906637 -415.042906637 Force two-norm initial, final = 0.356681 0.356681 Force max component initial, final = 0.291061 0.291061 Final line search alpha, max atom move = 6.55309e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013011 | 0.013011 | 0.013011 | 0.0 | 83.55 Neigh | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 5.69 Comm | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001219 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5558 -415.04398 -415.04398 189.84142 95.5452 108.54453 365.43452 -415.04398 0 5559 -415.04398 -415.04398 189.84142 95.5452 108.54453 365.43452 -415.04398 0 Loop time of 0.017138 on 1 procs for 1 steps with 116 atoms 116.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.043980789 -415.043980789 -415.043980789 Force two-norm initial, final = 0.496106 0.496106 Force max component initial, final = 0.441092 0.441092 Final line search alpha, max atom move = 4.32415e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014522 | 0.014522 | 0.014522 | 0.0 | 84.73 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.12 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001407 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5559 -415.04979 -415.04979 239.57605 140.91863 118.02486 459.78466 -415.04979 0 5562 -415.04989 -415.04989 79.332473 94.712177 97.127859 46.157384 -415.04989 0 Loop time of 0.0254359 on 1 procs for 3 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.049791713 -415.049894668 -415.049894668 Force two-norm initial, final = 0.61719 0.230369 Force max component initial, final = 0.554976 0.117287 Final line search alpha, max atom move = 1.20252e-07 1.41039e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019316 | 0.019316 | 0.019316 | 0.0 | 75.94 Neigh | 0.0032413 | 0.0032413 | 0.0032413 | 0.0 | 12.74 Comm | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002002 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5562 -415.06017 -415.06017 121.36935 154.33477 109.78915 99.984126 -415.06017 0 5564 -415.06018 -415.06018 39.821779 66.993942 28.658235 23.813161 -415.06018 0 Loop time of 0.024807 on 1 procs for 2 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.060167084 -415.060176885 -415.060176885 Force two-norm initial, final = 0.304431 0.18521 Force max component initial, final = 0.18633 0.0808877 Final line search alpha, max atom move = 2.35802e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021726 | 0.021726 | 0.021726 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.13 Other | | 0.002345 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5564 -415.07414 -415.07414 62.274262 111.51488 49.038785 26.269127 -415.07414 0 5565 -415.07414 -415.07414 62.274262 111.51488 49.038785 26.269127 -415.07414 0 Loop time of 0.021626 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.074143831 -415.074143831 -415.074143831 Force two-norm initial, final = 0.227294 0.227294 Force max component initial, final = 0.134648 0.134648 Final line search alpha, max atom move = 1.41655e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018932 | 0.018932 | 0.018932 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002045 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5565 -415.09063 -415.09063 48.010474 100.14265 77.32427 -33.435498 -415.09063 0 5566 -415.09063 -415.09063 48.010474 100.14265 77.32427 -33.435498 -415.09063 0 Loop time of 0.0175791 on 1 procs for 1 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090629407 -415.090629407 -415.090629407 Force two-norm initial, final = 0.244524 0.244524 Force max component initial, final = 0.120917 0.120917 Final line search alpha, max atom move = 1.57741e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01554 | 0.01554 | 0.01554 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.13 Other | | 0.001511 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5566 -415.1082 -415.1082 -16.36813 4.0480975 105.36802 -158.5205 -415.1082 0 5592 -415.11355 -415.11355 45.636685 65.995653 17.526721 53.387682 -415.11355 0 Loop time of 0.0549161 on 1 procs for 26 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108204455 -415.113547641 -415.113547641 Force two-norm initial, final = 0.315919 0.113119 Force max component initial, final = 0.191405 0.0796795 Final line search alpha, max atom move = 8.76195e-07 6.98148e-08 Iterations, force evaluations = 26 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03793 | 0.03793 | 0.03793 | 0.0 | 69.07 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 19.80 Comm | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.10 Other | | 0.004008 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592 -415.1316 -415.1316 -62.251483 -99.904198 32.16113 -119.01138 -415.1316 0 5600 -415.13168 -415.13168 37.270276 19.214178 81.369715 11.226936 -415.13168 0 5607 -415.13168 -415.13168 37.270273 19.214175 81.369711 11.226933 -415.13168 0 Loop time of 0.0496709 on 1 procs for 15 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131597927 -415.131680794 -415.131680794 Force two-norm initial, final = 0.20804 0.129999 Force max component initial, final = 0.143682 0.0982188 Final line search alpha, max atom move = 3.88388e-07 3.8147e-08 Iterations, force evaluations = 15 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042392 | 0.042392 | 0.042392 | 0.0 | 85.34 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 2.11 Comm | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 3.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.11 Other | | 0.004604 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5607 -415.14827 -415.14827 -82.658567 -155.26712 73.376325 -166.08491 -415.14827 0 5615 -415.15003 -415.15003 31.643489 17.41384 -59.176003 136.69263 -415.15003 0 Loop time of 0.0268118 on 1 procs for 8 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148272384 -415.150030844 -415.150030844 Force two-norm initial, final = 0.320485 0.18673 Force max component initial, final = 0.200487 0.165038 Final line search alpha, max atom move = 2.60985e-07 4.30724e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020156 | 0.020156 | 0.020156 | 0.0 | 75.18 Neigh | 0.00368 | 0.00368 | 0.00368 | 0.0 | 13.73 Comm | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002067 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5615 -415.16452 -415.16452 -65.438161 -93.640228 -93.655218 -9.0190358 -415.16452 0 5617 -415.16454 -415.16454 28.06707 9.607583 10.718135 63.875492 -415.16454 0 Loop time of 0.0155821 on 1 procs for 2 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16452373 -415.164540423 -415.164540423 Force two-norm initial, final = 0.178286 0.111181 Force max component initial, final = 0.113033 0.0770829 Final line search alpha, max atom move = 5.17541e-07 3.98935e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013202 | 0.013202 | 0.013202 | 0.0 | 84.73 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.56 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001171 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5617 -415.17313 -415.17313 -25.731638 -17.186919 -37.283321 -22.724674 -415.17313 0 5624 -415.17444 -415.17444 6.1179137 -4.7442195 7.3334777 15.764483 -415.17444 0 Loop time of 0.0280778 on 1 procs for 7 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173130554 -415.174438833 -415.174438833 Force two-norm initial, final = 0.118018 0.0479862 Force max component initial, final = 0.044992 0.0190223 Final line search alpha, max atom move = 2.66799e-06 5.07514e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024019 | 0.024019 | 0.024019 | 0.0 | 85.54 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 2.47 Comm | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.11 Other | | 0.002534 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5624 -415.17528 -415.17528 6.7068887 60.680003 -38.79261 -1.766727 -415.17528 0 5625 -415.17528 -415.17528 6.7068887 60.680003 -38.79261 -1.766727 -415.17528 0 Loop time of 0.0191269 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175282273 -415.175282273 -415.175282273 Force two-norm initial, final = 0.0973301 0.0973301 Force max component initial, final = 0.0732222 0.0732222 Final line search alpha, max atom move = 1.04195e-06 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016912 | 0.016912 | 0.016912 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001665 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5625 -415.16641 -415.16641 65.420638 198.6954 -63.102974 60.669492 -415.16641 0 5626 -415.16641 -415.16641 65.420638 198.6954 -63.102974 60.669492 -415.16641 0 Loop time of 0.0161009 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.166407744 -415.166407744 -415.166407744 Force two-norm initial, final = 0.269561 0.269561 Force max component initial, final = 0.239765 0.239765 Final line search alpha, max atom move = 1.59102e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014298 | 0.014298 | 0.014298 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001371 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5626 -415.14744 -415.14744 163.91919 365.93811 -65.173581 190.99303 -415.14744 0 5648 -415.14867 -415.14867 13.036407 11.844061 14.254578 13.010581 -415.14867 0 Loop time of 0.056838 on 1 procs for 22 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147441012 -415.148667213 -415.148667213 Force two-norm initial, final = 0.517355 0.0330435 Force max component initial, final = 0.441575 0.0172104 Final line search alpha, max atom move = 1.04976e-05 1.80669e-07 Iterations, force evaluations = 22 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044554 | 0.044554 | 0.044554 | 0.0 | 78.39 Neigh | 0.0054791 | 0.0054791 | 0.0054791 | 0.0 | 9.64 Comm | 0.001848 | 0.001848 | 0.001848 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.10 Other | | 0.004901 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5648 -415.1214 -415.1214 117.79021 144.70664 23.384161 185.27984 -415.1214 0 5651 -415.12141 -415.12141 38.632349 60.638374 -38.517145 93.775819 -415.12141 0 Loop time of 0.023778 on 1 procs for 3 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121401113 -415.121411304 -415.121411304 Force two-norm initial, final = 0.298465 0.167595 Force max component initial, final = 0.223624 0.113188 Final line search alpha, max atom move = 3.37022e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018124 | 0.018124 | 0.018124 | 0.0 | 76.22 Neigh | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 13.08 Comm | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001772 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5651 -415.08503 -415.08503 119.71123 107.60163 -33.348043 284.8801 -415.08503 0 5662 -415.08775 -415.08775 31.113277 28.348368 -18.485173 83.476636 -415.08775 0 Loop time of 0.0378611 on 1 procs for 11 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.085032605 -415.087751425 -415.087751425 Force two-norm initial, final = 0.409276 0.129495 Force max component initial, final = 0.343874 0.100757 Final line search alpha, max atom move = 3.78602e-07 3.8147e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027863 | 0.027863 | 0.027863 | 0.0 | 73.59 Neigh | 0.0058677 | 0.0058677 | 0.0058677 | 0.0 | 15.50 Comm | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002847 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5662 -415.04588 -415.04588 79.150311 -21.809885 -18.986866 278.24769 -415.04588 0 5663 -415.04588 -415.04588 79.150311 -21.809885 -18.986866 278.24769 -415.04588 0 Loop time of 0.0153589 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045875777 -415.045875777 -415.045875777 Force two-norm initial, final = 0.35268 0.35268 Force max component initial, final = 0.335925 0.335925 Final line search alpha, max atom move = 5.67789e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013001 | 0.013001 | 0.013001 | 0.0 | 84.65 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 4.94 Comm | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.001144 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5663 -414.99666 -414.99666 113.02885 -132.22746 -21.838419 493.15243 -414.99666 0 5672 -415.00101 -415.00101 238.75578 140.23264 188.97057 387.06412 -415.00101 0 Loop time of 0.0289991 on 1 procs for 9 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.99665773 -415.001006371 -415.001006371 Force two-norm initial, final = 0.644589 0.558335 Force max component initial, final = 0.595378 0.467096 Final line search alpha, max atom move = 3.00609e-08 1.40413e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021013 | 0.021013 | 0.021013 | 0.0 | 72.46 Neigh | 0.0048771 | 0.0048771 | 0.0048771 | 0.0 | 16.82 Comm | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002134 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5672 -414.95222 -414.95222 304.30416 69.129855 196.97183 646.81079 -414.95222 0 5676 -414.95237 -414.95237 97.089367 71.271157 85.777538 134.21941 -414.95237 0 Loop time of 0.0238509 on 1 procs for 4 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.952224747 -414.952372215 -414.952372215 Force two-norm initial, final = 0.82736 0.236223 Force max component initial, final = 0.780876 0.161976 Final line search alpha, max atom move = 1.55607e-07 2.52045e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01782 | 0.01782 | 0.01782 | 0.0 | 74.71 Neigh | 0.0033798 | 0.0033798 | 0.0033798 | 0.0 | 14.17 Comm | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001815 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5676 -414.90355 -414.90355 220.28317 97.664303 108.0957 455.08949 -414.90355 0 5700 -414.91454 -414.91454 -28.458323 -67.079746 -3.6138696 -14.681353 -414.91454 0 5724 -414.9169 -414.9169 15.765711 71.258183 -31.876077 7.9150278 -414.9169 0 Loop time of 0.086374 on 1 procs for 48 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903547301 -414.916898805 -414.916898805 Force two-norm initial, final = 0.60994 0.103168 Force max component initial, final = 0.549584 0.0861335 Final line search alpha, max atom move = 9.41444e-07 8.10899e-08 Iterations, force evaluations = 48 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063172 | 0.063172 | 0.063172 | 0.0 | 73.14 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 15.48 Comm | 0.0027943 | 0.0027943 | 0.0027943 | 0.0 | 3.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.09 Other | | 0.006939 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5724 -414.88199 -414.88199 209.3125 222.43153 15.110413 390.39556 -414.88199 0 5755 -414.88709 -414.88709 10.036822 5.3360208 -25.794097 50.568543 -414.88709 0 Loop time of 0.060946 on 1 procs for 31 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88198775 -414.887094845 -414.887094845 Force two-norm initial, final = 0.559183 0.0875423 Force max component initial, final = 0.471769 0.0611039 Final line search alpha, max atom move = 1.24859e-06 7.62939e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038836 | 0.038836 | 0.038836 | 0.0 | 63.72 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 24.87 Comm | 0.0022385 | 0.0022385 | 0.0022385 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.12 Other | | 0.004637 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5755 -414.86437 -414.86437 207.04459 179.04019 30.091491 412.0021 -414.86437 0 5764 -414.86681 -414.86681 53.245941 7.5104398 -33.515826 185.74321 -414.86681 0 Loop time of 0.028342 on 1 procs for 9 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864366589 -414.866811604 -414.866811604 Force two-norm initial, final = 0.556935 0.251491 Force max component initial, final = 0.498138 0.22459 Final line search alpha, max atom move = 1.72298e-07 3.86965e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02024 | 0.02024 | 0.02024 | 0.0 | 71.41 Neigh | 0.0051091 | 0.0051091 | 0.0051091 | 0.0 | 18.03 Comm | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002017 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5764 -414.85375 -414.85375 216.35254 150.22685 16.343595 482.48718 -414.85375 0 5793 -414.85997 -414.85997 4.2650398 6.9664742 3.059086 2.7695593 -414.85997 0 Loop time of 0.0662241 on 1 procs for 29 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853748427 -414.859973366 -414.859973366 Force two-norm initial, final = 0.620262 0.0599239 Force max component initial, final = 0.583604 0.0103052 Final line search alpha, max atom move = 1.90735e-06 1.96555e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04268 | 0.04268 | 0.04268 | 0.0 | 64.45 Neigh | 0.016457 | 0.016457 | 0.016457 | 0.0 | 24.85 Comm | 0.0024786 | 0.0024786 | 0.0024786 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004553 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 34 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5793 -414.85341 -414.85341 123.63028 110.71264 39.018824 221.15936 -414.85341 0 5800 -414.85358 -414.85358 -25.41109 -32.140694 57.393065 -101.48564 -414.85358 0 5821 -414.85703 -414.85703 69.764926 160.78142 117.57076 -69.057394 -414.85703 0 Loop time of 0.0606091 on 1 procs for 28 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853412707 -414.85703287 -414.85703287 Force two-norm initial, final = 0.318022 0.281159 Force max component initial, final = 0.26764 0.194681 Final line search alpha, max atom move = 1.32858e-07 2.58649e-08 Iterations, force evaluations = 28 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041416 | 0.041416 | 0.041416 | 0.0 | 68.33 Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 20.83 Comm | 0.00214 | 0.00214 | 0.00214 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.10 Other | | 0.004348 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5821 -414.85599 -414.85599 140.14806 227.00445 136.62003 56.819687 -414.85599 0 5822 -414.85599 -414.85599 140.14806 227.00445 136.62003 56.819687 -414.85599 0 Loop time of 0.017298 on 1 procs for 1 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855994099 -414.855994099 -414.855994099 Force two-norm initial, final = 0.3398 0.3398 Force max component initial, final = 0.274825 0.274825 Final line search alpha, max atom move = 6.94023e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015318 | 0.015318 | 0.015318 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001491 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5822 -414.85597 -414.85597 167.98009 258.89883 142.24107 102.80038 -414.85597 0 5823 -414.85597 -414.85597 167.98009 258.89883 142.24107 102.80038 -414.85597 0 Loop time of 0.016047 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855974813 -414.855974813 -414.855974813 Force two-norm initial, final = 0.386755 0.386755 Force max component initial, final = 0.313438 0.313438 Final line search alpha, max atom move = 6.08524e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014294 | 0.014294 | 0.014294 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001295 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5823 -414.85692 -414.85692 149.40162 252.2486 134.27964 61.676635 -414.85692 0 5824 -414.85692 -414.85692 149.40162 252.2486 134.27964 61.676635 -414.85692 0 Loop time of 0.0186501 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856916898 -414.856916898 -414.856916898 Force two-norm initial, final = 0.363909 0.363909 Force max component initial, final = 0.305387 0.305387 Final line search alpha, max atom move = 6.24567e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016488 | 0.016488 | 0.016488 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.19 Other | | 0.001627 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -414.8587 -414.8587 87.090453 208.38975 112.79077 -59.909162 -414.8587 0 5827 -414.85878 -414.85878 20.635548 -6.1391636 16.938614 51.107194 -414.85878 0 Loop time of 0.019696 on 1 procs for 3 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858699929 -414.858784502 -414.858784502 Force two-norm initial, final = 0.315365 0.126476 Force max component initial, final = 0.252289 0.0618955 Final line search alpha, max atom move = 3.86563e-07 2.39265e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016783 | 0.016783 | 0.016783 | 0.0 | 85.21 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 3.63 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001584 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5827 -414.86143 -414.86143 -76.867395 -80.856593 -16.792071 -132.95352 -414.86143 0 5849 -414.86543 -414.86543 35.695067 -58.329445 65.670722 99.743924 -414.86543 0 Loop time of 0.0547559 on 1 procs for 22 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861425638 -414.865429907 -414.865429907 Force two-norm initial, final = 0.243216 0.167234 Force max component initial, final = 0.16097 0.12077 Final line search alpha, max atom move = 4.22258e-07 5.09961e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037211 | 0.037211 | 0.037211 | 0.0 | 67.96 Neigh | 0.01134 | 0.01134 | 0.01134 | 0.0 | 20.71 Comm | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.004182 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5849 -414.87206 -414.87206 -100.69323 -168.21979 16.586113 -150.44602 -414.87206 0 5892 -414.87418 -414.87418 7.1026213 24.103428 -19.031168 16.235604 -414.87418 0 Loop time of 0.0706029 on 1 procs for 43 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.872056821 -414.874183055 -414.874183055 Force two-norm initial, final = 0.292315 0.0461217 Force max component initial, final = 0.203596 0.0291699 Final line search alpha, max atom move = 5.23101e-06 1.52588e-07 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051557 | 0.051557 | 0.051557 | 0.0 | 73.02 Neigh | 0.011196 | 0.011196 | 0.011196 | 0.0 | 15.86 Comm | 0.002413 | 0.002413 | 0.002413 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.10 Other | | 0.005369 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5892 -414.88639 -414.88639 -164.24677 -123.83604 -79.077796 -289.82647 -414.88639 0 5899 -414.88755 -414.88755 49.358531 68.374331 80.014842 -0.31357898 -414.88755 0 Loop time of 0.0248139 on 1 procs for 7 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88638635 -414.887548766 -414.887548766 Force two-norm initial, final = 0.403282 0.13465 Force max component initial, final = 0.350674 0.0967788 Final line search alpha, max atom move = 5.09367e-07 4.92959e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017052 | 0.017052 | 0.017052 | 0.0 | 68.72 Neigh | 0.0051761 | 0.0051761 | 0.0051761 | 0.0 | 20.86 Comm | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001622 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5899 -414.90657 -414.90657 -141.52389 -100.09991 18.277019 -342.74878 -414.90657 0 5900 -414.90668 -414.90668 99.218318 130.52429 197.31253 -30.181868 -414.90668 0 5911 -414.90887 -414.90887 49.786078 43.329707 11.329796 94.698733 -414.90887 0 Loop time of 0.043221 on 1 procs for 12 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.90656652 -414.908873604 -414.908873604 Force two-norm initial, final = 0.450038 0.148165 Force max component initial, final = 0.41455 0.114564 Final line search alpha, max atom move = 3.32976e-07 3.8147e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02907 | 0.02907 | 0.02907 | 0.0 | 67.26 Neigh | 0.0092695 | 0.0092695 | 0.0092695 | 0.0 | 21.45 Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 3.65 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003259 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5911 -414.93537 -414.93537 -129.67809 -94.670928 -42.346668 -252.01667 -414.93537 0 5922 -414.94073 -414.94073 61.965955 71.323215 118.43834 -3.8636841 -414.94073 0 Loop time of 0.0349901 on 1 procs for 11 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.935369631 -414.94072524 -414.94072524 Force two-norm initial, final = 0.370486 0.193256 Force max component initial, final = 0.304693 0.14314 Final line search alpha, max atom move = 1.83749e-07 2.63019e-08 Iterations, force evaluations = 11 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024453 | 0.024453 | 0.024453 | 0.0 | 69.88 Neigh | 0.0069978 | 0.0069978 | 0.0069978 | 0.0 | 20.00 Comm | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002252 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5922 -414.97489 -414.97489 -68.205056 34.807808 82.241934 -321.66491 -414.97489 0 5934 -414.98153 -414.98153 24.306796 75.110553 100.75623 -102.9464 -414.98153 0 Loop time of 0.0399709 on 1 procs for 12 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974890138 -414.981525138 -414.981525138 Force two-norm initial, final = 0.427999 0.217979 Force max component initial, final = 0.388719 0.124423 Final line search alpha, max atom move = 2.24545e-07 2.79386e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027942 | 0.027942 | 0.027942 | 0.0 | 69.91 Neigh | 0.0076096 | 0.0076096 | 0.0076096 | 0.0 | 19.04 Comm | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.00299 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5934 -415.0194 -415.0194 -57.153307 130.30818 83.187582 -384.95568 -415.0194 0 5961 -415.02664 -415.02664 56.061892 -14.065241 52.192893 130.05802 -415.02664 0 Loop time of 0.0594959 on 1 procs for 27 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.019398979 -415.026641248 -415.026641248 Force two-norm initial, final = 0.510617 0.178007 Force max component initial, final = 0.465028 0.157242 Final line search alpha, max atom move = 2.426e-07 3.8147e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036629 | 0.036629 | 0.036629 | 0.0 | 61.57 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 27.67 Comm | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.13 Other | | 0.003966 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -415.06201 -415.06201 -24.954242 25.198778 41.602274 -141.66378 -415.06201 0 5983 -415.06388 -415.06388 99.639829 137.20248 150.98577 10.731231 -415.06388 0 Loop time of 0.0397189 on 1 procs for 22 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.062005759 -415.063881703 -415.063881703 Force two-norm initial, final = 0.212556 0.254069 Force max component initial, final = 0.171063 0.182286 Final line search alpha, max atom move = 0.0137147 0.0025 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030248 | 0.030248 | 0.030248 | 0.0 | 76.16 Neigh | 0.0048261 | 0.0048261 | 0.0048261 | 0.0 | 12.15 Comm | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003237 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5983 -415.09288 -415.09288 -10.528627 88.741908 137.87499 -258.20278 -415.09288 0 5998 -415.0958 -415.0958 44.17643 75.136199 107.12827 -49.73518 -415.0958 0 Loop time of 0.03772 on 1 procs for 15 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092877664 -415.095802091 -415.095802091 Force two-norm initial, final = 0.390344 0.195184 Force max component initial, final = 0.311714 0.129294 Final line search alpha, max atom move = 2.95041e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026642 | 0.026642 | 0.026642 | 0.0 | 70.63 Neigh | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 18.81 Comm | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002633 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5998 -415.11983 -415.11983 -101.03265 -71.269984 92.885153 -324.71311 -415.11983 0 6000 -415.12 -415.12 -56.415791 -55.381492 -58.541501 -55.32438 -415.12 0 6028 -415.12615 -415.12615 50.174879 70.918157 40.873925 38.732555 -415.12615 0 Loop time of 0.0530882 on 1 procs for 30 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1198319 -415.126152767 -415.126152767 Force two-norm initial, final = 0.42658 0.122007 Force max component initial, final = 0.39193 0.0855566 Final line search alpha, max atom move = 6.0227e-07 5.15282e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035119 | 0.035119 | 0.035119 | 0.0 | 66.15 Neigh | 0.012446 | 0.012446 | 0.012446 | 0.0 | 23.44 Comm | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 3.70 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003499 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6028 -415.14429 -415.14429 -108.04296 -132.31838 36.394477 -228.20497 -415.14429 0 6046 -415.14692 -415.14692 11.684075 10.161308 24.021423 0.86949491 -415.14692 0 Loop time of 0.042028 on 1 procs for 18 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144292352 -415.146917129 -415.146917129 Force two-norm initial, final = 0.337141 0.0707384 Force max component initial, final = 0.275336 0.0289695 Final line search alpha, max atom move = 1.3168e-06 3.8147e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030895 | 0.030895 | 0.030895 | 0.0 | 73.51 Neigh | 0.0064576 | 0.0064576 | 0.0064576 | 0.0 | 15.36 Comm | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003232 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6046 -415.15732 -415.15732 -115.317 -182.14103 45.511746 -209.32171 -415.15732 0 6099 -415.15744 -415.15744 21.527351 -2.9400028 84.055947 -16.533891 -415.15744 0 Loop time of 0.130468 on 1 procs for 53 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157322131 -415.157435643 -415.157435643 Force two-norm initial, final = 0.349289 0.133004 Force max component initial, final = 0.25249 0.101358 Final line search alpha, max atom move = 3.76359e-07 3.8147e-08 Iterations, force evaluations = 53 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11357 | 0.11357 | 0.11357 | 0.0 | 87.05 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.82 Comm | 0.003576 | 0.003576 | 0.003576 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.12 Other | | 0.01211 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6099 -415.15821 -415.15821 -42.088387 -129.02686 132.50447 -129.74277 -415.15821 0 6100 -415.15824 -415.15824 91.28926 71.05429 135.64037 67.17312 -415.15824 0 6101 -415.15824 -415.15824 91.28926 71.05429 135.64037 67.17312 -415.15824 0 Loop time of 0.019208 on 1 procs for 2 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158205418 -415.158239531 -415.158239531 Force two-norm initial, final = 0.28992 0.224779 Force max component initial, final = 0.1598 0.16352 Final line search alpha, max atom move = 1.58536e-07 2.59238e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015968 | 0.015968 | 0.015968 | 0.0 | 83.13 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 5.57 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.93 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001572 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6101 -415.15041 -415.15041 96.807681 34.625092 198.66493 57.133017 -415.15041 0 6103 -415.15041 -415.15041 15.856647 -34.911404 96.7336 -14.252254 -415.15041 0 Loop time of 0.017673 on 1 procs for 2 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150408269 -415.150409426 -415.150409426 Force two-norm initial, final = 0.269422 0.15602 Force max component initial, final = 0.239545 0.116643 Final line search alpha, max atom move = 3.27041e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015602 | 0.015602 | 0.015602 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.00157 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6103 -415.13581 -415.13581 83.489077 21.844291 153.03732 75.585615 -415.13581 0 6104 -415.13581 -415.13581 83.489077 21.844291 153.03732 75.585615 -415.13581 0 Loop time of 0.0165482 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135813338 -415.135813338 -415.135813338 Force two-norm initial, final = 0.2226 0.2226 Force max component initial, final = 0.184549 0.184549 Final line search alpha, max atom move = 2.06704e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014625 | 0.014625 | 0.014625 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001442 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6104 -415.12096 -415.12096 228.20784 110.01878 260.27849 314.32623 -415.12096 0 6105 -415.12096 -415.12096 228.20784 110.01878 260.27849 314.32623 -415.12096 0 Loop time of 0.022918 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12095677 -415.12095677 -415.12095677 Force two-norm initial, final = 0.518775 0.518775 Force max component initial, final = 0.379048 0.379048 Final line search alpha, max atom move = 2.51597e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019401 | 0.019401 | 0.019401 | 0.0 | 84.66 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 3.01 Comm | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002151 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6105 -415.09822 -415.09822 340.3401 226.95402 295.77601 498.29026 -415.09822 0 6143 -415.10201 -415.10201 22.523948 28.652967 26.299805 12.619073 -415.10201 0 Loop time of 0.076524 on 1 procs for 38 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098223277 -415.102009026 -415.102009026 Force two-norm initial, final = 0.76604 0.0635856 Force max component initial, final = 0.600891 0.0345699 Final line search alpha, max atom move = 2.68244e-06 9.27317e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045985 | 0.045985 | 0.045985 | 0.0 | 60.09 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 29.55 Comm | 0.0029421 | 0.0029421 | 0.0029421 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.07 Other | | 0.004926 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6143 -415.07937 -415.07937 149.86687 183.36077 26.492516 239.74731 -415.07937 0 6172 -415.08057 -415.08057 14.608343 11.672711 33.136508 -0.98418952 -415.08057 0 Loop time of 0.0621281 on 1 procs for 29 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.079366287 -415.080569325 -415.080569325 Force two-norm initial, final = 0.376283 0.0519264 Force max component initial, final = 0.289246 0.0399968 Final line search alpha, max atom move = 3.81501e-06 1.52588e-07 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040735 | 0.040735 | 0.040735 | 0.0 | 65.57 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 23.69 Comm | 0.002286 | 0.002286 | 0.002286 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004337 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6172 -415.0599 -415.0599 122.63033 132.32007 6.52208 229.04883 -415.0599 0 6174 -415.0599 -415.0599 45.842899 53.522768 -54.267447 138.27338 -415.0599 0 Loop time of 0.0263262 on 1 procs for 2 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059898094 -415.059902936 -415.059902936 Force two-norm initial, final = 0.329972 0.207988 Force max component initial, final = 0.276405 0.166868 Final line search alpha, max atom move = 2.28605e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02093 | 0.02093 | 0.02093 | 0.0 | 79.50 Neigh | 0.0022173 | 0.0022173 | 0.0022173 | 0.0 | 8.42 Comm | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.002302 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6174 -415.04149 -415.04149 115.74326 96.002011 -92.93555 344.16332 -415.04149 0 6193 -415.04389 -415.04389 41.163969 51.030125 61.337051 11.124732 -415.04389 0 Loop time of 0.044667 on 1 procs for 19 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.041487064 -415.043888187 -415.043888187 Force two-norm initial, final = 0.465448 0.107697 Force max component initial, final = 0.415364 0.0740754 Final line search alpha, max atom move = 4.91524e-07 3.64098e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029512 | 0.029512 | 0.029512 | 0.0 | 66.07 Neigh | 0.010401 | 0.010401 | 0.010401 | 0.0 | 23.29 Comm | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003045 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 23 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6193 -415.03031 -415.03031 76.505837 35.87319 21.282422 172.3619 -415.03031 0 6200 -415.03032 -415.03032 49.590226 12.262436 -1.4223375 137.93058 -415.03032 0 6223 -415.03032 -415.03032 49.589169 12.261564 -1.4231535 137.9291 -415.03032 0 Loop time of 0.114328 on 1 procs for 30 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030310065 -415.030316126 -415.030316126 Force two-norm initial, final = 0.226449 0.182776 Force max component initial, final = 0.208063 0.1665 Final line search alpha, max atom move = 2.29111e-07 3.8147e-08 Iterations, force evaluations = 30 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074386 | 0.074386 | 0.074386 | 0.0 | 65.06 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 23.97 Comm | 0.0042341 | 0.0042341 | 0.0042341 | 0.0 | 3.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.09 Other | | 0.008184 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6223 -415.02121 -415.02121 74.601703 -23.14847 -28.555817 275.5094 -415.02121 0 6224 -415.02121 -415.02121 74.601703 -23.14847 -28.555817 275.5094 -415.02121 0 Loop time of 0.0193808 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.021209098 -415.021209098 -415.021209098 Force two-norm initial, final = 0.34877 0.34877 Force max component initial, final = 0.332587 0.332587 Final line search alpha, max atom move = 5.73488e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016083 | 0.016083 | 0.016083 | 0.0 | 82.98 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 5.57 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001618 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6224 -415.01725 -415.01725 105.23539 -42.090866 -38.764102 396.56115 -415.01725 0 6239 -415.01977 -415.01977 127.65966 39.605313 41.862177 301.5115 -415.01977 0 Loop time of 0.0448661 on 1 procs for 15 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.01725027 -415.019770832 -415.019770832 Force two-norm initial, final = 0.496209 0.37347 Force max component initial, final = 0.478718 0.363897 Final line search alpha, max atom move = 4.43964e-08 1.61557e-08 Iterations, force evaluations = 15 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033236 | 0.033236 | 0.033236 | 0.0 | 74.08 Neigh | 0.0063705 | 0.0063705 | 0.0063705 | 0.0 | 14.20 Comm | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003667 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6239 -415.02167 -415.02167 162.80732 56.318623 46.90693 385.19641 -415.02167 0 6240 -415.02167 -415.02167 162.80732 56.318623 46.90693 385.19641 -415.02167 0 Loop time of 0.0154009 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.021669765 -415.021669765 -415.021669765 Force two-norm initial, final = 0.476251 0.476251 Force max component initial, final = 0.46503 0.46503 Final line search alpha, max atom move = 4.10156e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012907 | 0.012907 | 0.012907 | 0.0 | 83.81 Neigh | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 5.62 Comm | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.00116 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6240 -415.02878 -415.02878 208.91913 108.27584 70.215331 448.26622 -415.02878 0 6241 -415.02878 -415.02878 208.91913 108.27584 70.215331 448.26622 -415.02878 0 Loop time of 0.023293 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.028783895 -415.028783895 -415.028783895 Force two-norm initial, final = 0.56609 0.56609 Force max component initial, final = 0.541171 0.541171 Final line search alpha, max atom move = 3.52448e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019437 | 0.019437 | 0.019437 | 0.0 | 83.45 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 4.63 Comm | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.002064 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6241 -415.04068 -415.04068 256.73768 178.28588 111.33601 480.59116 -415.04068 0 6242 -415.04068 -415.04068 256.73768 178.28588 111.33601 480.59116 -415.04068 0 Loop time of 0.0178509 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.040677314 -415.040677314 -415.040677314 Force two-norm initial, final = 0.636292 0.636292 Force max component initial, final = 0.580195 0.580195 Final line search alpha, max atom move = 1.64371e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014946 | 0.014946 | 0.014946 | 0.0 | 83.72 Neigh | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 5.15 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.06 Other | | 0.001363 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6242 -415.05647 -415.05647 286.40519 229.86534 166.06886 463.28137 -415.05647 0 6243 -415.05647 -415.05647 286.40519 229.86534 166.06886 463.28137 -415.05647 0 Loop time of 0.0215881 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.056470792 -415.056470792 -415.056470792 Force two-norm initial, final = 0.659318 0.659318 Force max component initial, final = 0.559298 0.559298 Final line search alpha, max atom move = 1.70513e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018411 | 0.018411 | 0.018411 | 0.0 | 85.28 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.41 Comm | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001786 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6243 -415.07474 -415.07474 276.25129 219.56364 225.37712 383.81312 -415.07474 0 6244 -415.07474 -415.07474 276.25129 219.56364 225.37712 383.81312 -415.07474 0 Loop time of 0.0204611 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.074739847 -415.074739847 -415.074739847 Force two-norm initial, final = 0.605616 0.605616 Force max component initial, final = 0.46336 0.46336 Final line search alpha, max atom move = 2.05817e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017198 | 0.017198 | 0.017198 | 0.0 | 84.05 Neigh | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 4.39 Comm | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001721 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6244 -415.09392 -415.09392 212.68525 122.73153 274.51474 240.80949 -415.09392 0 6245 -415.09392 -415.09392 212.68525 122.73153 274.51474 240.80949 -415.09392 0 Loop time of 0.019743 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093916223 -415.093916223 -415.093916223 Force two-norm initial, final = 0.483288 0.483288 Force max component initial, final = 0.331409 0.331409 Final line search alpha, max atom move = 2.87764e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01636 | 0.01636 | 0.01636 | 0.0 | 82.87 Neigh | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 5.42 Comm | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.00169 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6245 -415.1127 -415.1127 106.66826 -37.979488 300.23571 57.748553 -415.1127 0 6256 -415.11587 -415.11587 13.07453 19.443103 -1.4980865 21.278574 -415.11587 0 Loop time of 0.029619 on 1 procs for 11 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.112700665 -415.115869465 -415.115869465 Force two-norm initial, final = 0.418423 0.064538 Force max component initial, final = 0.362461 0.0256915 Final line search alpha, max atom move = 1.78607e-06 4.58868e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026137 | 0.026137 | 0.026137 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002614 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6256 -415.13522 -415.13522 -105.31897 -137.03792 -9.2241881 -169.6948 -415.13522 0 6265 -415.13622 -415.13622 9.1702052 -4.4336479 11.53129 20.412973 -415.13622 0 Loop time of 0.031606 on 1 procs for 9 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135219885 -415.136219043 -415.136219043 Force two-norm initial, final = 0.277789 0.0419041 Force max component initial, final = 0.204878 0.0246447 Final line search alpha, max atom move = 5.82781e-06 1.43624e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022292 | 0.022292 | 0.022292 | 0.0 | 70.53 Neigh | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 18.31 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002394 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6265 -415.153 -415.153 -92.210211 -103.00349 -29.837873 -143.78927 -415.153 0 6272 -415.1535 -415.1535 52.232253 127.13554 -51.377619 80.938835 -415.1535 0 Loop time of 0.0272262 on 1 procs for 7 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.152997509 -415.153498784 -415.153498784 Force two-norm initial, final = 0.225382 0.19535 Force max component initial, final = 0.173572 0.153474 Final line search alpha, max atom move = 2.5933e-07 3.98003e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021944 | 0.021944 | 0.021944 | 0.0 | 80.60 Neigh | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 7.85 Comm | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002311 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6272 -415.16466 -415.16466 -18.178951 94.874839 -113.53144 -35.880251 -415.16466 0 6274 -415.16467 -415.16467 50.170259 63.77452 39.046643 47.689613 -415.16467 0 Loop time of 0.0182729 on 1 procs for 2 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.164661746 -415.164673144 -415.164673144 Force two-norm initial, final = 0.190869 0.118809 Force max component initial, final = 0.137018 0.0769487 Final line search alpha, max atom move = 6.7296e-07 5.17834e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016163 | 0.016163 | 0.016163 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001614 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6274 -415.16788 -415.16788 22.519267 93.176333 -20.428322 -5.1902102 -415.16788 0 6278 -415.16792 -415.16792 60.799765 72.686627 55.822532 53.890136 -415.16792 0 Loop time of 0.0191219 on 1 procs for 4 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.167878091 -415.167922858 -415.167922858 Force two-norm initial, final = 0.131303 0.142365 Force max component initial, final = 0.112442 0.0877027 Final line search alpha, max atom move = 4.2278e-07 3.70789e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01566 | 0.01566 | 0.01566 | 0.0 | 81.90 Neigh | 0.001457 | 0.001457 | 0.001457 | 0.0 | 7.62 Comm | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.00144 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6278 -415.16222 -415.16222 88.07651 167.579 20.03219 76.618343 -415.16222 0 6279 -415.16222 -415.16222 88.07651 167.579 20.03219 76.618343 -415.16222 0 Loop time of 0.0172858 on 1 procs for 1 steps with 116 atoms 115.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162218548 -415.162218548 -415.162218548 Force two-norm initial, final = 0.229437 0.229437 Force max component initial, final = 0.202218 0.202218 Final line search alpha, max atom move = 1.88643e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015264 | 0.015264 | 0.015264 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001543 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6279 -415.14724 -415.14724 162.60186 302.97761 11.761578 173.06638 -415.14724 0 6280 -415.14724 -415.14724 162.60186 302.97761 11.761578 173.06638 -415.14724 0 Loop time of 0.0147839 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147239344 -415.147239344 -415.147239344 Force two-norm initial, final = 0.423684 0.423684 Force max component initial, final = 0.365604 0.365604 Final line search alpha, max atom move = 5.21698e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01324 | 0.01324 | 0.01324 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001128 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6280 -415.1231 -415.1231 253.24306 421.54148 18.84856 319.33916 -415.1231 0 6286 -415.1238 -415.1238 27.702108 -77.486668 -51.389108 211.9821 -415.1238 0 Loop time of 0.024718 on 1 procs for 6 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123101127 -415.123803432 -415.123803432 Force two-norm initial, final = 0.645404 0.280413 Force max component initial, final = 0.508675 0.255911 Final line search alpha, max atom move = 7.98823e-08 2.04428e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019076 | 0.019076 | 0.019076 | 0.0 | 77.18 Neigh | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 12.09 Comm | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001847 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6286 -415.09175 -415.09175 102.0281 -30.83552 -44.034982 380.95481 -415.09175 0 6287 -415.09175 -415.09175 102.0281 -30.83552 -44.034982 380.95481 -415.09175 0 Loop time of 0.017662 on 1 procs for 1 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.091749848 -415.091749848 -415.091749848 Force two-norm initial, final = 0.47357 0.47357 Force max component initial, final = 0.459843 0.459843 Final line search alpha, max atom move = 4.14782e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01501 | 0.01501 | 0.01501 | 0.0 | 84.98 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.13 Comm | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.0014 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6287 -415.05132 -415.05132 147.86874 -74.056764 -45.103882 562.76687 -415.05132 0 6296 -415.05435 -415.05435 69.86591 10.918603 37.310152 161.36898 -415.05435 0 Loop time of 0.0273001 on 1 procs for 9 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05131761 -415.054349314 -415.054349314 Force two-norm initial, final = 0.710028 0.213923 Force max component initial, final = 0.679305 0.194697 Final line search alpha, max atom move = 1.68759e-07 3.28568e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01927 | 0.01927 | 0.01927 | 0.0 | 70.59 Neigh | 0.0051632 | 0.0051632 | 0.0051632 | 0.0 | 18.91 Comm | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.00189 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6296 -415.01001 -415.01001 103.74836 -81.487519 31.258162 361.47444 -415.01001 0 6300 -415.01007 -415.01007 53.168247 21.870742 41.900479 95.73352 -415.01007 0 Loop time of 0.029573 on 1 procs for 4 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.010012009 -415.01007201 -415.01007201 Force two-norm initial, final = 0.459061 0.160394 Force max component initial, final = 0.436409 0.115538 Final line search alpha, max atom move = 3.30168e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022811 | 0.022811 | 0.022811 | 0.0 | 77.13 Neigh | 0.0032892 | 0.0032892 | 0.0032892 | 0.0 | 11.12 Comm | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.12 Other | | 0.002509 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6300 -414.96116 -414.96116 111.84623 -43.945366 37.547753 341.93629 -414.96116 0 6301 -414.96116 -414.96116 111.84623 -43.945366 37.547753 341.93629 -414.96116 0 Loop time of 0.0231111 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.961161297 -414.961161297 -414.961161297 Force two-norm initial, final = 0.457462 0.457462 Force max component initial, final = 0.412856 0.412856 Final line search alpha, max atom move = 4.61989e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019129 | 0.019129 | 0.019129 | 0.0 | 82.77 Neigh | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 4.66 Comm | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.13 Other | | 0.002157 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6301 -414.91127 -414.91127 225.38568 -14.310257 42.259085 648.2082 -414.91127 0 6349 -414.92918 -414.92918 31.68148 37.53265 50.169087 7.3427029 -414.92918 0 Loop time of 0.0882559 on 1 procs for 48 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.911274734 -414.929176999 -414.929176999 Force two-norm initial, final = 0.841081 0.0814843 Force max component initial, final = 0.78265 0.0606349 Final line search alpha, max atom move = 1.01148e-06 6.1331e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050231 | 0.050231 | 0.050231 | 0.0 | 56.92 Neigh | 0.029205 | 0.029205 | 0.029205 | 0.0 | 33.09 Comm | 0.0035701 | 0.0035701 | 0.0035701 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.06 Other | | 0.005201 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 65 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6349 -414.8949 -414.8949 212.01275 189.65762 78.98809 367.39255 -414.8949 0 6370 -414.89821 -414.89821 39.817393 57.880232 99.878294 -38.306348 -414.89821 0 Loop time of 0.0524168 on 1 procs for 21 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.894904105 -414.898209951 -414.898209951 Force two-norm initial, final = 0.525847 0.164595 Force max component initial, final = 0.443913 0.120769 Final line search alpha, max atom move = 3.15867e-07 3.8147e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032599 | 0.032599 | 0.032599 | 0.0 | 62.19 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 27.02 Comm | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.003548 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6370 -414.87435 -414.87435 220.86571 222.47125 140.04738 300.07851 -414.87435 0 6394 -414.87813 -414.87813 17.528678 -11.679246 44.346207 19.919072 -414.87813 0 Loop time of 0.0433662 on 1 procs for 24 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874354091 -414.87812936 -414.87812936 Force two-norm initial, final = 0.496061 0.0942251 Force max component initial, final = 0.362746 0.0536382 Final line search alpha, max atom move = 7.1119e-07 3.8147e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030366 | 0.030366 | 0.030366 | 0.0 | 70.02 Neigh | 0.0085931 | 0.0085931 | 0.0085931 | 0.0 | 19.82 Comm | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.002857 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6394 -414.86248 -414.86248 167.89848 119.11779 84.317155 300.2605 -414.86248 0 6400 -414.86408 -414.86408 -255.74588 -373.22608 -407.07006 13.05849 -414.86408 0 6441 -414.86931 -414.86931 14.975967 6.2273237 -25.514986 64.215564 -414.86931 0 Loop time of 0.0945811 on 1 procs for 47 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862480763 -414.869308252 -414.869308252 Force two-norm initial, final = 0.423458 0.0892506 Force max component initial, final = 0.363134 0.0776577 Final line search alpha, max atom move = 1.20541e-06 9.36091e-08 Iterations, force evaluations = 47 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053046 | 0.053046 | 0.053046 | 0.0 | 56.08 Neigh | 0.0321 | 0.0321 | 0.0321 | 0.0 | 33.94 Comm | 0.0037956 | 0.0037956 | 0.0037956 | 0.0 | 4.01 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.07 Other | | 0.005558 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 76 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6441 -414.86104 -414.86104 122.52269 97.074068 5.9098293 264.58418 -414.86104 0 6444 -414.86107 -414.86107 38.136455 35.579051 41.76461 37.065703 -414.86107 0 Loop time of 0.0224719 on 1 procs for 3 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861036247 -414.861068294 -414.861068294 Force two-norm initial, final = 0.348543 0.107403 Force max component initial, final = 0.32013 0.0505484 Final line search alpha, max atom move = 8.24542e-07 4.16793e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016717 | 0.016717 | 0.016717 | 0.0 | 74.39 Neigh | 0.0033205 | 0.0033205 | 0.0033205 | 0.0 | 14.78 Comm | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001675 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6444 -414.85597 -414.85597 105.17349 92.859126 60.892058 161.76928 -414.85597 0 6450 -414.85741 -414.85741 45.083339 72.449925 48.380429 14.419662 -414.85741 0 Loop time of 0.028373 on 1 procs for 6 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855970081 -414.857414566 -414.857414566 Force two-norm initial, final = 0.260927 0.129986 Force max component initial, final = 0.195758 0.0876918 Final line search alpha, max atom move = 4.35012e-07 3.8147e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022074 | 0.022074 | 0.022074 | 0.0 | 77.80 Neigh | 0.003099 | 0.003099 | 0.003099 | 0.0 | 10.92 Comm | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002266 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6450 -414.85639 -414.85639 68.857802 99.617668 53.731549 53.22419 -414.85639 0 6451 -414.85639 -414.85639 68.857802 99.617668 53.731549 53.22419 -414.85639 0 Loop time of 0.0172322 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856388352 -414.856388352 -414.856388352 Force two-norm initial, final = 0.167361 0.167361 Force max component initial, final = 0.120573 0.120573 Final line search alpha, max atom move = 3.16382e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015198 | 0.015198 | 0.015198 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001522 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6451 -414.85865 -414.85865 47.728339 94.853646 44.385294 3.946077 -414.85865 0 6465 -414.85865 -414.85865 44.17857 90.408313 40.760546 1.3668515 -414.85865 0 Loop time of 0.0330641 on 1 procs for 14 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -414.858653645 -414.858654185 -414.858654185 Force two-norm initial, final = 0.145617 0.139728 Force max component initial, final = 0.114806 0.109426 Final line search alpha, max atom move = 0.0228465 0.0025 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028799 | 0.028799 | 0.028799 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.12 Other | | 0.003272 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6465 -414.86379 -414.86379 -20.357214 52.507085 17.499812 -131.07854 -414.86379 0 6499 -414.86569 -414.86569 46.113863 78.310855 58.548005 1.4827278 -414.86569 0 Loop time of 0.0795 on 1 procs for 34 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863790963 -414.865685828 -414.865685828 Force two-norm initial, final = 0.192099 0.122527 Force max component initial, final = 0.158652 0.0947713 Final line search alpha, max atom move = 7.03773e-07 6.66975e-08 Iterations, force evaluations = 34 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048513 | 0.048513 | 0.048513 | 0.0 | 61.02 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 28.05 Comm | 0.0031552 | 0.0031552 | 0.0031552 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.08 Other | | 0.005469 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 46 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6499 -414.8731 -414.8731 -55.569216 6.2985723 23.353084 -196.3593 -414.8731 0 6500 -414.87314 -414.87314 71.62152 101.84643 107.03851 5.9796269 -414.87314 0 6512 -414.87361 -414.87361 31.800487 29.717068 32.203658 33.480735 -414.87361 0 Loop time of 0.041445 on 1 procs for 13 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.873097973 -414.873610326 -414.873610326 Force two-norm initial, final = 0.24797 0.0746749 Force max component initial, final = 0.237639 0.0405254 Final line search alpha, max atom move = 1.113e-06 4.5105e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02807 | 0.02807 | 0.02807 | 0.0 | 67.73 Neigh | 0.0086904 | 0.0086904 | 0.0086904 | 0.0 | 20.97 Comm | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 3.79 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.12 Other | | 0.003045 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6512 -414.88378 -414.88378 -102.3467 -76.637776 -12.388097 -218.01422 -414.88378 0 6529 -414.88539 -414.88539 3.118311 0.89315962 0.77582252 7.6859508 -414.88539 0 Loop time of 0.0502551 on 1 procs for 17 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.883777184 -414.885388383 -414.885388383 Force two-norm initial, final = 0.293463 0.0316988 Force max component initial, final = 0.263799 0.00930087 Final line search alpha, max atom move = 7.62939e-06 7.096e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035204 | 0.035204 | 0.035204 | 0.0 | 70.05 Neigh | 0.0092506 | 0.0092506 | 0.0092506 | 0.0 | 18.41 Comm | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.11 Other | | 0.003901 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6529 -414.90039 -414.90039 -160.73697 -142.57327 -48.112777 -291.52486 -414.90039 0 6545 -414.90273 -414.90273 47.332096 45.582479 52.341854 44.071955 -414.90273 0 Loop time of 0.0380681 on 1 procs for 16 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.900387544 -414.902726568 -414.902726568 Force two-norm initial, final = 0.411512 0.115127 Force max component initial, final = 0.352654 0.0632846 Final line search alpha, max atom move = 6.02785e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024243 | 0.024243 | 0.024243 | 0.0 | 63.68 Neigh | 0.0099661 | 0.0099661 | 0.0099661 | 0.0 | 26.18 Comm | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002337 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6545 -414.92481 -414.92481 -133.00588 -117.59815 7.6997395 -289.11922 -414.92481 0 6563 -414.92842 -414.92842 16.463117 -44.386594 2.0974322 91.678512 -414.92842 0 Loop time of 0.0522919 on 1 procs for 18 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924812727 -414.928416103 -414.928416103 Force two-norm initial, final = 0.403545 0.132357 Force max component initial, final = 0.349591 0.110881 Final line search alpha, max atom move = 3.53795e-07 3.92291e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033873 | 0.033873 | 0.033873 | 0.0 | 64.78 Neigh | 0.012679 | 0.012679 | 0.012679 | 0.0 | 24.25 Comm | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003721 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6563 -414.95882 -414.95882 -146.11479 -166.05584 -28.591938 -243.6966 -414.95882 0 6578 -414.96253 -414.96253 19.550407 80.923835 -78.048515 55.775901 -414.96253 0 Loop time of 0.0424769 on 1 procs for 15 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958819583 -414.962525572 -414.962525572 Force two-norm initial, final = 0.377994 0.174082 Force max component initial, final = 0.294549 0.0977919 Final line search alpha, max atom move = 3.27615e-07 3.20381e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032482 | 0.032482 | 0.032482 | 0.0 | 76.47 Neigh | 0.0049622 | 0.0049622 | 0.0049622 | 0.0 | 11.68 Comm | 0.00137 | 0.00137 | 0.00137 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003624 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6578 -414.99772 -414.99772 -92.667568 58.199284 -93.280455 -242.92153 -414.99772 0 6600 -415.00286 -415.00286 5.5312117 5.3027816 8.8699299 2.4209235 -415.00286 0 6604 -415.00317 -415.00317 47.432546 59.651301 -7.9221242 90.568461 -415.00317 0 Loop time of 0.064687 on 1 procs for 26 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.997723299 -415.00316738 -415.00316738 Force two-norm initial, final = 0.36171 0.138036 Force max component initial, final = 0.293499 0.109453 Final line search alpha, max atom move = 3.48522e-07 3.8147e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040579 | 0.040579 | 0.040579 | 0.0 | 62.73 Neigh | 0.017054 | 0.017054 | 0.017054 | 0.0 | 26.36 Comm | 0.002471 | 0.002471 | 0.002471 | 0.0 | 3.82 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.08 Other | | 0.004514 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6604 -415.0395 -415.0395 -26.209967 108.96957 -12.728498 -174.87097 -415.0395 0 6606 -415.0396 -415.0396 71.178957 80.705784 70.608994 62.222093 -415.0396 0 Loop time of 0.0148969 on 1 procs for 2 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039496234 -415.039602683 -415.039602683 Force two-norm initial, final = 0.271643 0.184502 Force max component initial, final = 0.2112 0.0974393 Final line search alpha, max atom move = 2.62729e-07 2.56002e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012615 | 0.012615 | 0.012615 | 0.0 | 84.68 Neigh | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 4.75 Comm | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001138 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6606 -415.06937 -415.06937 -4.1879827 99.950065 62.933345 -175.44736 -415.06937 0 6619 -415.07474 -415.07474 51.670079 57.824793 30.327612 66.857833 -415.07474 0 Loop time of 0.0295739 on 1 procs for 13 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.069367335 -415.074740099 -415.074740099 Force two-norm initial, final = 0.313821 0.135754 Force max component initial, final = 0.211866 0.0807601 Final line search alpha, max atom move = 4.44755e-07 3.59185e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020109 | 0.020109 | 0.020109 | 0.0 | 67.99 Neigh | 0.0065763 | 0.0065763 | 0.0065763 | 0.0 | 22.24 Comm | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.001825 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6619 -415.09971 -415.09971 -54.139672 -4.8476765 17.924095 -175.49543 -415.09971 0 6630 -415.10215 -415.10215 15.225241 24.115477 38.465826 -16.905579 -415.10215 0 Loop time of 0.029017 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099714222 -415.102147959 -415.102147959 Force two-norm initial, final = 0.252365 0.106805 Force max component initial, final = 0.211881 0.046432 Final line search alpha, max atom move = 8.21567e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021017 | 0.021017 | 0.021017 | 0.0 | 72.43 Neigh | 0.0048687 | 0.0048687 | 0.0048687 | 0.0 | 16.78 Comm | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002099 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6630 -415.12065 -415.12065 -115.01161 -120.3498 24.624046 -249.30907 -415.12065 0 6650 -415.12781 -415.12781 6.0732729 -15.144385 52.044469 -18.680265 -415.12781 0 Loop time of 0.0451269 on 1 procs for 20 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120651404 -415.127811736 -415.127811736 Force two-norm initial, final = 0.358724 0.106321 Force max component initial, final = 0.30095 0.0627957 Final line search alpha, max atom move = 6.07478e-07 3.8147e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032609 | 0.032609 | 0.032609 | 0.0 | 72.26 Neigh | 0.0074809 | 0.0074809 | 0.0074809 | 0.0 | 16.58 Comm | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003408 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -415.14091 -415.14091 -122.08264 -190.57226 55.462073 -231.13775 -415.14091 0 6653 -415.14103 -415.14103 18.728351 1.005501 66.751907 -11.572355 -415.14103 0 Loop time of 0.0216031 on 1 procs for 3 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140910017 -415.141032172 -415.141032172 Force two-norm initial, final = 0.383616 0.136517 Force max component initial, final = 0.278921 0.08052 Final line search alpha, max atom move = 4.73758e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017916 | 0.017916 | 0.017916 | 0.0 | 82.93 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 5.39 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.19 Other | | 0.001875 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6653 -415.14547 -415.14547 -63.150032 -140.54883 98.762728 -147.66399 -415.14547 0 6682 -415.15324 -415.15324 9.4047319 5.9424157 20.93756 1.3342201 -415.15324 0 Loop time of 0.0651231 on 1 procs for 29 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145469915 -415.153236192 -415.153236192 Force two-norm initial, final = 0.304104 0.0831691 Force max component initial, final = 0.178155 0.0252455 Final line search alpha, max atom move = 1.51104e-06 3.8147e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042653 | 0.042653 | 0.042653 | 0.0 | 65.50 Neigh | 0.015281 | 0.015281 | 0.015281 | 0.0 | 23.47 Comm | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.004733 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6682 -415.14988 -415.14988 -16.870418 -73.580678 88.903911 -65.934487 -415.14988 0 6691 -415.15054 -415.15054 31.812815 18.839144 66.228258 10.371043 -415.15054 0 Loop time of 0.023747 on 1 procs for 9 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1498847 -415.150543108 -415.150543108 Force two-norm initial, final = 0.178939 0.107052 Force max component initial, final = 0.107229 0.0798632 Final line search alpha, max atom move = 8.79723e-07 7.02575e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017753 | 0.017753 | 0.017753 | 0.0 | 74.76 Neigh | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 14.56 Comm | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001694 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6691 -415.13847 -415.13847 61.575757 4.9647418 144.20495 35.557576 -415.13847 0 6700 -415.13848 -415.13848 21.980159 -26.174691 91.013924 1.1012444 -415.13848 0 6758 -415.13848 -415.13848 21.960038 -26.18489 90.978798 1.086207 -415.13848 0 Loop time of 0.171828 on 1 procs for 67 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138472131 -415.138479766 -415.138479766 Force two-norm initial, final = 0.194194 0.136441 Force max component initial, final = 0.173915 0.109724 Final line search alpha, max atom move = 3.47663e-07 3.8147e-08 Iterations, force evaluations = 67 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15032 | 0.15032 | 0.15032 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048318 | 0.0048318 | 0.0048318 | 0.0 | 2.81 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.11 Other | | 0.01646 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6758 -415.11944 -415.11944 98.294002 26.268665 154.38943 114.22391 -415.11944 0 6759 -415.11944 -415.11944 98.294002 26.268665 154.38943 114.22391 -415.11944 0 Loop time of 0.019815 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119436569 -415.119436569 -415.119436569 Force two-norm initial, final = 0.258511 0.258511 Force max component initial, final = 0.186208 0.186208 Final line search alpha, max atom move = 1.02431e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016398 | 0.016398 | 0.016398 | 0.0 | 82.76 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 5.42 Comm | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001738 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6759 -415.102 -415.102 225.33855 102.27889 222.03715 351.69962 -415.102 0 6767 -415.10437 -415.10437 53.68862 9.0213827 62.388759 89.655719 -415.10437 0 Loop time of 0.028342 on 1 procs for 8 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101997981 -415.104371832 -415.104371832 Force two-norm initial, final = 0.542218 0.155022 Force max component initial, final = 0.424181 0.108134 Final line search alpha, max atom move = 3.52774e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020678 | 0.020678 | 0.020678 | 0.0 | 72.96 Neigh | 0.0045347 | 0.0045347 | 0.0045347 | 0.0 | 16.00 Comm | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002124 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6767 -415.07907 -415.07907 162.76062 116.64551 90.852438 280.7839 -415.07907 0 6773 -415.07917 -415.07917 72.818431 77.573851 79.39084 61.490603 -415.07917 0 Loop time of 0.032465 on 1 procs for 6 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.079074163 -415.079169922 -415.079169922 Force two-norm initial, final = 0.395683 0.182158 Force max component initial, final = 0.33875 0.0958039 Final line search alpha, max atom move = 1.99089e-07 1.90735e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023721 | 0.023721 | 0.023721 | 0.0 | 73.07 Neigh | 0.0050213 | 0.0050213 | 0.0050213 | 0.0 | 15.47 Comm | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002568 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6773 -415.05258 -415.05258 194.43392 216.87253 71.288258 295.14096 -415.05258 0 6791 -415.05718 -415.05718 24.905326 17.609604 37.437184 19.669191 -415.05718 0 Loop time of 0.0438981 on 1 procs for 18 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052581461 -415.057179983 -415.057179983 Force two-norm initial, final = 0.479478 0.0789473 Force max component initial, final = 0.356119 0.0451981 Final line search alpha, max atom move = 9.83981e-07 4.44741e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030668 | 0.030668 | 0.030668 | 0.0 | 69.86 Neigh | 0.008625 | 0.008625 | 0.008625 | 0.0 | 19.65 Comm | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003025 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6791 -415.03437 -415.03437 121.12681 129.53078 -7.2615723 241.11121 -415.03437 0 6800 -415.03575 -415.03575 -21.813366 -26.419865 18.739837 -57.76007 -415.03575 0 6812 -415.03666 -415.03666 2.8414323 2.3799413 -35.209801 41.354157 -415.03666 0 Loop time of 0.042675 on 1 procs for 21 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.034366035 -415.036663022 -415.036663022 Force two-norm initial, final = 0.349263 0.076992 Force max component initial, final = 0.291028 0.0499126 Final line search alpha, max atom move = 1.52855e-06 7.62939e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028941 | 0.028941 | 0.028941 | 0.0 | 67.82 Neigh | 0.0093703 | 0.0093703 | 0.0093703 | 0.0 | 21.96 Comm | 0.001503 | 0.001503 | 0.001503 | 0.0 | 3.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002806 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6812 -415.01789 -415.01789 53.023977 41.33841 -101.86359 219.59711 -415.01789 0 6813 -415.01789 -415.01789 53.023977 41.33841 -101.86359 219.59711 -415.01789 0 Loop time of 0.0207698 on 1 procs for 1 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.017886007 -415.017886007 -415.017886007 Force two-norm initial, final = 0.30349 0.30349 Force max component initial, final = 0.26513 0.26513 Final line search alpha, max atom move = 7.194e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017577 | 0.017577 | 0.017577 | 0.0 | 84.63 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.42 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001871 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6813 -415.0027 -415.0027 66.731868 14.178239 -171.85214 357.8695 -415.0027 0 6822 -415.00415 -415.00415 58.572936 60.298965 55.03758 60.382264 -415.00415 0 Loop time of 0.0281141 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.002701276 -415.004150315 -415.004150315 Force two-norm initial, final = 0.488432 0.144249 Force max component initial, final = 0.432074 0.072864 Final line search alpha, max atom move = 4.03287e-07 2.93851e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019212 | 0.019212 | 0.019212 | 0.0 | 68.34 Neigh | 0.00581 | 0.00581 | 0.00581 | 0.0 | 20.67 Comm | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002032 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6822 -414.99459 -414.99459 56.250116 16.652733 -2.4333936 154.53101 -414.99459 0 6856 -414.9946 -414.9946 49.292275 10.837081 -7.7389522 144.7787 -414.9946 0 Loop time of 0.119587 on 1 procs for 34 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.994593401 -414.994595303 -414.994595303 Force two-norm initial, final = 0.202012 0.190781 Force max component initial, final = 0.186597 0.174822 Final line search alpha, max atom move = 2.18205e-07 3.8147e-08 Iterations, force evaluations = 34 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077633 | 0.077633 | 0.077633 | 0.0 | 64.92 Neigh | 0.028838 | 0.028838 | 0.028838 | 0.0 | 24.11 Comm | 0.0045452 | 0.0045452 | 0.0045452 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.10 Other | | 0.008451 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -414.99069 -414.99069 56.924177 -13.542027 -37.891375 222.20593 -414.99069 0 6857 -414.99069 -414.99069 56.924177 -13.542027 -37.891375 222.20593 -414.99069 0 Loop time of 0.0190849 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990686036 -414.990686036 -414.990686036 Force two-norm initial, final = 0.283564 0.283564 Force max component initial, final = 0.268318 0.268318 Final line search alpha, max atom move = 1.42171e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015665 | 0.015665 | 0.015665 | 0.0 | 82.08 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 5.85 Comm | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001685 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6857 -414.99288 -414.99288 86.641578 4.1667852 -34.02687 289.78482 -414.99288 0 6858 -414.99288 -414.99288 86.641578 4.1667852 -34.02687 289.78482 -414.99288 0 Loop time of 0.0222211 on 1 procs for 1 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.992880291 -414.992880291 -414.992880291 Force two-norm initial, final = 0.361828 0.361828 Force max component initial, final = 0.349921 0.349921 Final line search alpha, max atom move = 5.4508e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018724 | 0.018724 | 0.018724 | 0.0 | 84.26 Neigh | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 3.99 Comm | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001952 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6858 -415.0011 -415.0011 136.71587 64.280076 3.9218647 341.94568 -415.0011 0 6861 -415.00113 -415.00113 15.723889 24.424889 32.937227 -10.190449 -415.00113 0 Loop time of 0.026942 on 1 procs for 3 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.001096124 -415.001134869 -415.001134869 Force two-norm initial, final = 0.429002 0.100303 Force max component initial, final = 0.412906 0.0397887 Final line search alpha, max atom move = 8.25549e-07 3.28475e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021301 | 0.021301 | 0.021301 | 0.0 | 79.06 Neigh | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 9.35 Comm | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.002216 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6861 -415.01475 -415.01475 71.059349 102.99538 98.678848 11.503818 -415.01475 0 6862 -415.01475 -415.01475 71.059349 102.99538 98.678848 11.503818 -415.01475 0 Loop time of 0.015651 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.01474531 -415.01474531 -415.01474531 Force two-norm initial, final = 0.194936 0.194936 Force max component initial, final = 0.124391 0.124391 Final line search alpha, max atom move = 3.06669e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013889 | 0.013889 | 0.013889 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001289 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6862 -415.03251 -415.03251 106.92121 157.95467 180.38514 -17.576188 -415.03251 0 6875 -415.03252 -415.03252 82.37968 130.52467 151.46015 -34.845777 -415.03252 0 Loop time of 0.0452149 on 1 procs for 13 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032510457 -415.032517691 -415.032517691 Force two-norm initial, final = 0.305845 0.263265 Force max component initial, final = 0.217858 0.182927 Final line search alpha, max atom move = 1.04268e-07 1.90735e-08 Iterations, force evaluations = 13 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039505 | 0.039505 | 0.039505 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.004287 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6875 -415.05274 -415.05274 71.83266 116.29605 230.75917 -131.55724 -415.05274 0 6886 -415.05406 -415.05406 4.7993177 1.2002952 -15.913706 29.111363 -415.05406 0 Loop time of 0.0310869 on 1 procs for 11 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052741116 -415.054059835 -415.054059835 Force two-norm initial, final = 0.368555 0.0732571 Force max component initial, final = 0.278706 0.0351754 Final line search alpha, max atom move = 2.16896e-06 7.62939e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022422 | 0.022422 | 0.022422 | 0.0 | 72.13 Neigh | 0.0053663 | 0.0053663 | 0.0053663 | 0.0 | 17.26 Comm | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002182 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6886 -415.07589 -415.07589 -61.474051 -97.411287 45.081093 -132.09196 -415.07589 0 6895 -415.07632 -415.07632 11.663567 6.4619965 2.4970234 26.03168 -415.07632 0 Loop time of 0.024518 on 1 procs for 9 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.07589474 -415.076316223 -415.076316223 Force two-norm initial, final = 0.213158 0.0497323 Force max component initial, final = 0.159546 0.0314444 Final line search alpha, max atom move = 2.71576e-06 8.53956e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017791 | 0.017791 | 0.017791 | 0.0 | 72.56 Neigh | 0.0042236 | 0.0042236 | 0.0042236 | 0.0 | 17.23 Comm | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001624 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6895 -415.09837 -415.09837 -97.238453 -147.13705 32.03709 -176.61539 -415.09837 0 6900 -415.09866 -415.09866 122.14197 113.90792 214.99172 37.526275 -415.09866 0 6905 -415.09897 -415.09897 17.024522 2.1929448 30.794247 18.086375 -415.09897 0 Loop time of 0.0296731 on 1 procs for 10 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098367536 -415.098968463 -415.098968463 Force two-norm initial, final = 0.290571 0.0562514 Force max component initial, final = 0.213298 0.0371775 Final line search alpha, max atom move = 2.14024e-06 7.9569e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023041 | 0.023041 | 0.023041 | 0.0 | 77.65 Neigh | 0.003238 | 0.003238 | 0.003238 | 0.0 | 10.91 Comm | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 3.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002404 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6905 -415.12037 -415.12037 -101.09866 -138.86101 23.112157 -187.54714 -415.12037 0 6918 -415.12122 -415.12122 31.962744 79.357607 -11.01135 27.541974 -415.12122 0 Loop time of 0.0287519 on 1 procs for 13 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120370814 -415.121221712 -415.121221712 Force two-norm initial, final = 0.294133 0.106778 Force max component initial, final = 0.226461 0.0958282 Final line search alpha, max atom move = 7.96153e-07 7.62939e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022288 | 0.022288 | 0.022288 | 0.0 | 77.52 Neigh | 0.0033798 | 0.0033798 | 0.0033798 | 0.0 | 11.76 Comm | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002138 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6918 -415.13998 -415.13998 -70.496405 -4.9357187 -53.942664 -152.61083 -415.13998 0 6927 -415.1406 -415.1406 85.154119 6.9863801 101.17631 147.29966 -415.1406 0 Loop time of 0.0363629 on 1 procs for 9 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13998419 -415.140602905 -415.140602905 Force two-norm initial, final = 0.20645 0.218754 Force max component initial, final = 0.184238 0.177844 Final line search alpha, max atom move = 2.14497e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026702 | 0.026702 | 0.026702 | 0.0 | 73.43 Neigh | 0.0054741 | 0.0054741 | 0.0054741 | 0.0 | 15.05 Comm | 0.001256 | 0.001256 | 0.001256 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002896 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6927 -415.15382 -415.15382 3.6196782 -30.583369 34.884335 6.5580687 -415.15382 0 6936 -415.1545 -415.1545 28.395102 29.640111 27.457964 28.08723 -415.1545 0 Loop time of 0.026233 on 1 procs for 9 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153816668 -415.154500533 -415.154500533 Force two-norm initial, final = 0.0856514 0.069793 Force max component initial, final = 0.0421044 0.0357761 Final line search alpha, max atom move = 1.44436e-06 5.16737e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023132 | 0.023132 | 0.023132 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002363 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6936 -415.1604 -415.1604 -24.140934 31.12436 -40.989272 -62.55789 -415.1604 0 6938 -415.16041 -415.16041 36.339301 59.150777 29.083457 20.78367 -415.16041 0 Loop time of 0.014698 on 1 procs for 2 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160400992 -415.160414567 -415.160414567 Force two-norm initial, final = 0.107423 0.0945273 Force max component initial, final = 0.0755017 0.0713813 Final line search alpha, max atom move = 7.8563e-07 5.60793e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012502 | 0.012502 | 0.012502 | 0.0 | 85.06 Neigh | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 4.94 Comm | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001055 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6938 -415.15754 -415.15754 33.431955 112.65197 -15.421102 3.0650016 -415.15754 0 6939 -415.15754 -415.15754 33.431955 112.65197 -15.421102 3.0650016 -415.15754 0 Loop time of 0.018187 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157541773 -415.157541773 -415.157541773 Force two-norm initial, final = 0.14447 0.14447 Force max component initial, final = 0.13595 0.13595 Final line search alpha, max atom move = 5.61193e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016082 | 0.016082 | 0.016082 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001595 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6939 -415.1456 -415.1456 82.834111 213.28674 -27.330047 62.545646 -415.1456 0 6940 -415.1456 -415.1456 82.834111 213.28674 -27.330047 62.545646 -415.1456 0 Loop time of 0.0168841 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145604545 -415.145604545 -415.145604545 Force two-norm initial, final = 0.274111 0.274111 Force max component initial, final = 0.257397 0.257397 Final line search alpha, max atom move = 1.48203e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014992 | 0.014992 | 0.014992 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001441 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6940 -415.12473 -415.12473 160.12642 315.1511 -16.771446 181.9996 -415.12473 0 6941 -415.12473 -415.12473 160.12642 315.1511 -16.771446 181.9996 -415.12473 0 Loop time of 0.0149779 on 1 procs for 1 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124731177 -415.124731177 -415.124731177 Force two-norm initial, final = 0.447983 0.447983 Force max component initial, final = 0.380328 0.380328 Final line search alpha, max atom move = 5.01501e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013435 | 0.013435 | 0.013435 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001127 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6941 -415.09524 -415.09524 231.73578 362.06454 -1.6709111 334.81371 -415.09524 0 6942 -415.09524 -415.09524 231.73578 362.06454 -1.6709111 334.81371 -415.09524 0 Loop time of 0.021457 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.095237917 -415.095237917 -415.095237917 Force two-norm initial, final = 0.614592 0.614592 Force max component initial, final = 0.436943 0.436943 Final line search alpha, max atom move = 2.1826e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018258 | 0.018258 | 0.018258 | 0.0 | 85.09 Neigh | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 3.36 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.001837 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6942 -415.05752 -415.05752 279.91578 328.32835 5.0627699 506.35621 -415.05752 0 6945 -415.05771 -415.05771 108.01853 107.55174 138.43096 78.07291 -415.05771 0 Loop time of 0.0277002 on 1 procs for 3 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.057522041 -415.057707371 -415.057707371 Force two-norm initial, final = 0.764863 0.325859 Force max component initial, final = 0.611076 0.167186 Final line search alpha, max atom move = 9.87817e-08 1.65149e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022258 | 0.022258 | 0.022258 | 0.0 | 80.35 Neigh | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 7.39 Comm | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.12 Other | | 0.002501 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6945 -415.01277 -415.01277 145.09467 23.152803 135.26765 276.86354 -415.01277 0 6966 -415.02252 -415.02252 36.707474 11.84678 46.563789 51.711852 -415.02252 0 Loop time of 0.051429 on 1 procs for 21 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.012765323 -415.022522049 -415.022522049 Force two-norm initial, final = 0.491852 0.0910452 Force max component initial, final = 0.334204 0.0624217 Final line search alpha, max atom move = 1.00312e-06 6.26162e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033463 | 0.033463 | 0.033463 | 0.0 | 65.07 Neigh | 0.012416 | 0.012416 | 0.012416 | 0.0 | 24.14 Comm | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.003575 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6966 -414.97883 -414.97883 102.78385 -22.740777 38.533516 292.5588 -414.97883 0 6967 -414.97883 -414.97883 102.78385 -22.740777 38.533516 292.5588 -414.97883 0 Loop time of 0.0186551 on 1 procs for 1 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.978832169 -414.978832169 -414.978832169 Force two-norm initial, final = 0.371758 0.371758 Force max component initial, final = 0.35325 0.35325 Final line search alpha, max atom move = 5.39943e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015831 | 0.015831 | 0.015831 | 0.0 | 84.86 Neigh | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 3.70 Comm | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001559 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6967 -414.9344 -414.9344 220.21477 35.953306 33.522296 591.16872 -414.9344 0 6971 -414.93457 -414.93457 104.93765 95.666726 93.694746 125.45147 -414.93457 0 Loop time of 0.0247259 on 1 procs for 4 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934404977 -414.934572957 -414.934572957 Force two-norm initial, final = 0.748051 0.307735 Force max component initial, final = 0.713806 0.151392 Final line search alpha, max atom move = 7.0186e-08 1.06256e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018128 | 0.018128 | 0.018128 | 0.0 | 73.32 Neigh | 0.0039687 | 0.0039687 | 0.0039687 | 0.0 | 16.05 Comm | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001762 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6971 -414.89325 -414.89325 264.39156 233.86423 95.844005 463.46645 -414.89325 0 7000 -414.91053 -414.91053 -67.224707 -19.314764 -54.667046 -127.69231 -414.91053 0 7004 -414.91062 -414.91062 76.047897 107.98528 88.533153 31.625261 -414.91062 0 Loop time of 0.0661352 on 1 procs for 33 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89324526 -414.910622753 -414.910622753 Force two-norm initial, final = 0.721326 0.181385 Force max component initial, final = 0.55972 0.130497 Final line search alpha, max atom move = 2.92322e-07 3.8147e-08 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043116 | 0.043116 | 0.043116 | 0.0 | 65.19 Neigh | 0.015906 | 0.015906 | 0.015906 | 0.0 | 24.05 Comm | 0.0024698 | 0.0024698 | 0.0024698 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004567 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7004 -414.88425 -414.88425 236.13195 259.74715 103.95274 344.69598 -414.88425 0 7040 -414.89233 -414.89233 15.295859 42.256377 -38.3877 42.0189 -414.89233 0 Loop time of 0.0647881 on 1 procs for 36 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88424883 -414.892329115 -414.892329115 Force two-norm initial, final = 0.5525 0.0921844 Force max component initial, final = 0.41656 0.0510957 Final line search alpha, max atom move = 1.17072e-06 5.9819e-08 Iterations, force evaluations = 36 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046937 | 0.046937 | 0.046937 | 0.0 | 72.45 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 16.79 Comm | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004684 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7040 -414.87583 -414.87583 143.50634 154.13385 -16.127588 292.51275 -414.87583 0 7060 -414.87767 -414.87767 52.234412 85.58149 65.268294 5.8534528 -414.87767 0 Loop time of 0.054496 on 1 procs for 20 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875831039 -414.877665681 -414.877665681 Force two-norm initial, final = 0.409079 0.141079 Force max component initial, final = 0.353716 0.103515 Final line search alpha, max atom move = 3.1381e-07 3.24839e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034439 | 0.034439 | 0.034439 | 0.0 | 63.19 Neigh | 0.014204 | 0.014204 | 0.014204 | 0.0 | 26.06 Comm | 0.002027 | 0.002027 | 0.002027 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.06 Other | | 0.003791 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7060 -414.86654 -414.86654 144.32873 159.24215 85.636269 188.10776 -414.86654 0 7064 -414.86654 -414.86654 39.070641 48.262775 -10.03244 78.981588 -414.86654 0 Loop time of 0.0293851 on 1 procs for 4 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866536213 -414.866539889 -414.866539889 Force two-norm initial, final = 0.32242 0.130713 Force max component initial, final = 0.227526 0.0955396 Final line search alpha, max atom move = 3.99279e-07 3.8147e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021911 | 0.021911 | 0.021911 | 0.0 | 74.56 Neigh | 0.0041771 | 0.0041771 | 0.0041771 | 0.0 | 14.22 Comm | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002301 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7064 -414.85957 -414.85957 93.849929 89.613947 3.0679117 188.86793 -414.85957 0 7078 -414.86172 -414.86172 182.51701 213.65501 186.51789 147.37813 -414.86172 0 Loop time of 0.030107 on 1 procs for 14 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859571417 -414.861716978 -414.861716978 Force two-norm initial, final = 0.269306 0.390342 Force max component initial, final = 0.228478 0.258499 Final line search alpha, max atom move = 5.46432e-08 1.41252e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02298 | 0.02298 | 0.02298 | 0.0 | 76.33 Neigh | 0.0039871 | 0.0039871 | 0.0039871 | 0.0 | 13.24 Comm | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002102 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7078 -414.86031 -414.86031 199.78405 234.4791 190.04944 174.82361 -414.86031 0 7079 -414.86031 -414.86031 199.78405 234.4791 190.04944 174.82361 -414.86031 0 Loop time of 0.018667 on 1 procs for 1 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860309109 -414.860309109 -414.860309109 Force two-norm initial, final = 0.425176 0.425176 Force max component initial, final = 0.28367 0.28367 Final line search alpha, max atom move = 6.72383e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015805 | 0.015805 | 0.015805 | 0.0 | 84.67 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 3.84 Comm | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001588 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7079 -414.86389 -414.86389 179.02069 233.42726 181.69801 121.93678 -414.86389 0 7080 -414.86389 -414.86389 179.02069 233.42726 181.69801 121.93678 -414.86389 0 Loop time of 0.0156002 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863885781 -414.863885781 -414.863885781 Force two-norm initial, final = 0.390616 0.390616 Force max component initial, final = 0.282397 0.282397 Final line search alpha, max atom move = 6.75413e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013888 | 0.013888 | 0.013888 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001276 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7080 -414.87182 -414.87182 119.55323 206.1047 162.357 -9.8020214 -414.87182 0 7083 -414.87184 -414.87184 61.04413 136.4694 96.404761 -49.741768 -414.87184 0 Loop time of 0.022531 on 1 procs for 3 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871822429 -414.871837524 -414.871837524 Force two-norm initial, final = 0.325064 0.22185 Force max component initial, final = 0.249343 0.165104 Final line search alpha, max atom move = 2.31048e-07 3.8147e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019732 | 0.019732 | 0.019732 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.14 Other | | 0.002125 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7083 -414.88283 -414.88283 -33.570755 76.223978 68.74274 -245.67898 -414.88283 0 7100 -414.88464 -414.88464 41.57064 3.8860001 64.918847 55.907072 -414.88464 0 7101 -414.88464 -414.88464 41.57064 3.8860001 64.918847 55.907072 -414.88464 0 Loop time of 0.036391 on 1 procs for 18 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.882831842 -414.884636534 -414.884636534 Force two-norm initial, final = 0.341822 0.112276 Force max component initial, final = 0.297241 0.0785202 Final line search alpha, max atom move = 9.71647e-07 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025887 | 0.025887 | 0.025887 | 0.0 | 71.14 Neigh | 0.0065904 | 0.0065904 | 0.0065904 | 0.0 | 18.11 Comm | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 3.57 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.21 Other | | 0.002524 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7101 -414.89939 -414.89939 -83.494721 -93.024446 35.029764 -192.48948 -414.89939 0 7155 -414.90114 -414.90114 -3.2025656 5.0681502 -34.06155 19.385702 -414.90114 0 Loop time of 0.095593 on 1 procs for 54 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899390824 -414.901140688 -414.901140688 Force two-norm initial, final = 0.280242 0.0512441 Force max component initial, final = 0.232833 0.0411823 Final line search alpha, max atom move = 3.70518e-06 1.52588e-07 Iterations, force evaluations = 54 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063447 | 0.063447 | 0.063447 | 0.0 | 66.37 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 22.60 Comm | 0.0035715 | 0.0035715 | 0.0035715 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.08 Other | | 0.006893 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7155 -414.92058 -414.92058 -156.59271 -133.42768 -61.863541 -274.4869 -414.92058 0 7164 -414.92168 -414.92168 63.086106 37.90686 32.688406 118.66305 -414.92168 0 Loop time of 0.0334671 on 1 procs for 9 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920576915 -414.921676977 -414.921676977 Force two-norm initial, final = 0.388267 0.161907 Force max component initial, final = 0.331937 0.143512 Final line search alpha, max atom move = 2.65811e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022625 | 0.022625 | 0.022625 | 0.0 | 67.60 Neigh | 0.0074306 | 0.0074306 | 0.0074306 | 0.0 | 22.20 Comm | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.00213 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7164 -414.94609 -414.94609 -101.55404 -118.68861 11.946329 -197.91984 -414.94609 0 7178 -414.94939 -414.94939 98.773403 161.25387 82.734688 52.331649 -414.94939 0 Loop time of 0.0380099 on 1 procs for 14 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.946085476 -414.94939494 -414.94939494 Force two-norm initial, final = 0.306236 0.234258 Force max component initial, final = 0.239253 0.194896 Final line search alpha, max atom move = 1.45139e-07 2.8287e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027215 | 0.027215 | 0.027215 | 0.0 | 71.60 Neigh | 0.0067582 | 0.0067582 | 0.0067582 | 0.0 | 17.78 Comm | 0.001281 | 0.001281 | 0.001281 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002726 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7178 -414.98011 -414.98011 -47.355729 46.51565 72.845599 -261.42844 -414.98011 0 7180 -414.98033 -414.98033 107.47392 122.84105 127.29767 72.283056 -414.98033 0 Loop time of 0.024838 on 1 procs for 2 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.980109881 -414.980329431 -414.980329431 Force two-norm initial, final = 0.362928 0.272716 Force max component initial, final = 0.315893 0.153766 Final line search alpha, max atom move = 9.87118e-08 1.51785e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020933 | 0.020933 | 0.020933 | 0.0 | 84.28 Neigh | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 3.63 Comm | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.12 Other | | 0.002227 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7180 -415.0115 -415.0115 2.9074211 84.511101 123.1119 -198.90073 -415.0115 0 7200 -415.0212 -415.0212 148.34465 -11.470765 149.5182 306.98652 -415.0212 0 7210 -415.02221 -415.02221 43.662975 105.91812 5.786006 19.284802 -415.02221 0 Loop time of 0.0655141 on 1 procs for 30 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.011499456 -415.022210815 -415.022210815 Force two-norm initial, final = 0.379701 0.137427 Force max component initial, final = 0.240284 0.127904 Final line search alpha, max atom move = 5.96495e-07 7.62939e-08 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043264 | 0.043264 | 0.043264 | 0.0 | 66.04 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 22.86 Comm | 0.0024269 | 0.0024269 | 0.0024269 | 0.0 | 3.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.07 Other | | 0.004774 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7210 -415.05592 -415.05592 -27.036893 143.69869 4.2785247 -229.0879 -415.05592 0 7212 -415.05612 -415.05612 66.673997 85.198582 67.837926 46.985481 -415.05612 0 Loop time of 0.0224879 on 1 procs for 2 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.055924097 -415.056122847 -415.056122847 Force two-norm initial, final = 0.340459 0.172664 Force max component initial, final = 0.276664 0.102853 Final line search alpha, max atom move = 2.93954e-07 3.0234e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018656 | 0.018656 | 0.018656 | 0.0 | 82.96 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 4.70 Comm | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.002081 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7212 -415.08302 -415.08302 -10.365441 87.728346 57.841176 -176.66585 -415.08302 0 7235 -415.08925 -415.08925 30.242555 44.082724 20.693094 25.951848 -415.08925 0 Loop time of 0.0495059 on 1 procs for 23 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.083024166 -415.089249835 -415.089249835 Force two-norm initial, final = 0.298014 0.0902149 Force max component initial, final = 0.213325 0.0532073 Final line search alpha, max atom move = 1.4339e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040272 | 0.040272 | 0.040272 | 0.0 | 81.35 Neigh | 0.0031781 | 0.0031781 | 0.0031781 | 0.0 | 6.42 Comm | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.11 Other | | 0.00451 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7235 -415.11202 -415.11202 -78.911016 -31.770064 2.7131156 -207.6761 -415.11202 0 7274 -415.11808 -415.11808 11.265975 -7.6179883 -5.6854206 47.101334 -415.11808 0 Loop time of 0.0808659 on 1 procs for 39 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1120189 -415.118075011 -415.118075011 Force two-norm initial, final = 0.269903 0.0641113 Force max component initial, final = 0.250718 0.0568845 Final line search alpha, max atom move = 2.72064e-06 1.54762e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046291 | 0.046291 | 0.046291 | 0.0 | 57.24 Neigh | 0.026132 | 0.026132 | 0.026132 | 0.0 | 32.32 Comm | 0.0032949 | 0.0032949 | 0.0032949 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.06 Other | | 0.005099 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 56 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7274 -415.13578 -415.13578 -117.29646 -146.08868 -18.308325 -187.49236 -415.13578 0 7300 -415.138 -415.138 -83.137187 -293.71402 -118.77571 163.07817 -415.138 0 7315 -415.13868 -415.13868 46.383991 47.727084 82.255337 9.169551 -415.13868 0 Loop time of 0.0799391 on 1 procs for 41 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135784232 -415.138681282 -415.138681282 Force two-norm initial, final = 0.297037 0.125951 Force max component initial, final = 0.226282 0.099236 Final line search alpha, max atom move = 6.3198e-07 6.27152e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050609 | 0.050609 | 0.050609 | 0.0 | 63.31 Neigh | 0.020527 | 0.020527 | 0.020527 | 0.0 | 25.68 Comm | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 3.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.09 Other | | 0.00562 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 42 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7315 -415.14895 -415.14895 -59.272999 -93.249744 95.060237 -179.62949 -415.14895 0 7320 -415.14921 -415.14921 149.94203 136.68588 274.11586 39.024355 -415.14921 0 Loop time of 0.024256 on 1 procs for 5 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148952884 -415.149209299 -415.149209299 Force two-norm initial, final = 0.281514 0.379784 Force max component initial, final = 0.216726 0.330641 Final line search alpha, max atom move = 4.30986e-08 1.42502e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019109 | 0.019109 | 0.019109 | 0.0 | 78.78 Neigh | 0.0023656 | 0.0023656 | 0.0023656 | 0.0 | 9.75 Comm | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.13 Other | | 0.001972 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7320 -415.15031 -415.15031 99.074361 42.159847 321.6877 -66.624459 -415.15031 0 7336 -415.15223 -415.15223 42.313603 61.443572 -21.621194 87.11843 -415.15223 0 Loop time of 0.0498979 on 1 procs for 16 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1503061 -415.15222565 -415.15222565 Force two-norm initial, final = 0.409318 0.142017 Force max component initial, final = 0.388009 0.10513 Final line search alpha, max atom move = 3.62855e-07 3.8147e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034772 | 0.034772 | 0.034772 | 0.0 | 69.69 Neigh | 0.0094352 | 0.0094352 | 0.0094352 | 0.0 | 18.91 Comm | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003839 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7336 -415.14446 -415.14446 44.823884 20.054346 55.744648 58.672657 -415.14446 0 7338 -415.14446 -415.14446 28.498081 5.7773489 38.165081 41.551814 -415.14446 0 Loop time of 0.0213349 on 1 procs for 2 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144460962 -415.144462369 -415.144462369 Force two-norm initial, final = 0.109811 0.0813605 Force max component initial, final = 0.070768 0.0501183 Final line search alpha, max atom move = 1.52228e-06 7.62939e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017343 | 0.017343 | 0.017343 | 0.0 | 81.29 Neigh | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 6.41 Comm | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001933 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -415.12826 -415.12826 73.780121 6.2670471 119.61886 95.454452 -415.12826 0 7339 -415.12826 -415.12826 73.780121 6.2670471 119.61886 95.454452 -415.12826 0 Loop time of 0.0192699 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12825647 -415.12825647 -415.12825647 Force two-norm initial, final = 0.19101 0.19101 Force max component initial, final = 0.144281 0.144281 Final line search alpha, max atom move = 2.64393e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015959 | 0.015959 | 0.015959 | 0.0 | 82.82 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 4.88 Comm | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001768 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7339 -415.10523 -415.10523 152.53926 50.690734 181.8829 225.04413 -415.10523 0 7341 -415.10524 -415.10524 70.119686 -19.04581 93.865688 135.53918 -415.10524 0 Loop time of 0.0212831 on 1 procs for 2 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.105231062 -415.105237183 -415.105237183 Force two-norm initial, final = 0.368336 0.224087 Force max component initial, final = 0.271443 0.163493 Final line search alpha, max atom move = 2.33324e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016687 | 0.016687 | 0.016687 | 0.0 | 78.41 Neigh | 0.002193 | 0.002193 | 0.002193 | 0.0 | 10.30 Comm | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001705 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7341 -415.08633 -415.08633 179.54955 43.522143 127.13536 367.99116 -415.08633 0 7360 -415.08945 -415.08945 75.526723 60.950398 133.13561 32.494166 -415.08945 0 Loop time of 0.0452919 on 1 procs for 19 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086327645 -415.089446601 -415.089446601 Force two-norm initial, final = 0.499042 0.182605 Force max component initial, final = 0.443911 0.160666 Final line search alpha, max atom move = 2.97245e-07 4.7757e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0321 | 0.0321 | 0.0321 | 0.0 | 70.87 Neigh | 0.0082028 | 0.0082028 | 0.0082028 | 0.0 | 18.11 Comm | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003363 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7360 -415.06075 -415.06075 180.74805 155.05503 154.08906 233.10005 -415.06075 0 7361 -415.06075 -415.06075 180.74805 155.05503 154.08906 233.10005 -415.06075 0 Loop time of 0.0222979 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.06074895 -415.06074895 -415.06074895 Force two-norm initial, final = 0.395605 0.395605 Force max component initial, final = 0.28126 0.28126 Final line search alpha, max atom move = 6.78144e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018577 | 0.018577 | 0.018577 | 0.0 | 83.31 Neigh | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 4.89 Comm | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001961 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7361 -415.03093 -415.03093 299.47437 285.82476 138.39465 474.20369 -415.03093 0 7376 -415.03486 -415.03486 43.62426 67.271498 45.005108 18.596173 -415.03486 0 Loop time of 0.0422091 on 1 procs for 15 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030929762 -415.034864176 -415.034864176 Force two-norm initial, final = 0.710882 0.114954 Force max component initial, final = 0.572177 0.0812034 Final line search alpha, max atom move = 9.39541e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025887 | 0.025887 | 0.025887 | 0.0 | 61.33 Neigh | 0.011857 | 0.011857 | 0.011857 | 0.0 | 28.09 Comm | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002776 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7376 -415.00931 -415.00931 135.72174 174.24527 -10.065348 242.98528 -415.00931 0 7378 -415.00932 -415.00932 19.156875 49.13732 -99.41259 107.7459 -415.00932 0 Loop time of 0.0231929 on 1 procs for 2 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.009306136 -415.009324732 -415.009324732 Force two-norm initial, final = 0.380666 0.222229 Force max component initial, final = 0.293328 0.130078 Final line search alpha, max atom move = 1.46632e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018216 | 0.018216 | 0.018216 | 0.0 | 78.54 Neigh | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 9.77 Comm | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.001956 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7378 -414.98658 -414.98658 64.491051 77.53121 -179.39745 295.3394 -414.98658 0 7392 -414.99126 -414.99126 62.556853 63.08375 35.26888 89.317929 -414.99126 0 Loop time of 0.0408108 on 1 procs for 14 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.986580041 -414.991257002 -414.991257002 Force two-norm initial, final = 0.461206 0.174311 Force max component initial, final = 0.356586 0.107794 Final line search alpha, max atom move = 3.10506e-07 3.34706e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029555 | 0.029555 | 0.029555 | 0.0 | 72.42 Neigh | 0.0065796 | 0.0065796 | 0.0065796 | 0.0 | 16.12 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.00324 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7392 -414.97443 -414.97443 64.445899 32.115847 -52.734915 213.95676 -414.97443 0 7393 -414.97443 -414.97443 64.445899 32.115847 -52.734915 213.95676 -414.97443 0 Loop time of 0.017432 on 1 procs for 1 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974431395 -414.974431395 -414.974431395 Force two-norm initial, final = 0.296525 0.296525 Force max component initial, final = 0.258373 0.258373 Final line search alpha, max atom move = 7.38216e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014364 | 0.014364 | 0.014364 | 0.0 | 82.40 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 6.28 Comm | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001431 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7393 -414.963 -414.963 53.13278 -20.95567 -125.72028 306.07429 -414.963 0 7400 -414.96459 -414.96459 63.51482 45.745896 -57.185899 201.98446 -414.96459 0 7417 -414.96672 -414.96672 45.388434 6.7454766 27.285739 102.13409 -414.96672 0 Loop time of 0.0489619 on 1 procs for 24 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.962995878 -414.966719246 -414.966719246 Force two-norm initial, final = 0.422895 0.135498 Force max component initial, final = 0.369613 0.12329 Final line search alpha, max atom move = 5.27764e-07 6.5068e-08 Iterations, force evaluations = 24 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032432 | 0.032432 | 0.032432 | 0.0 | 66.24 Neigh | 0.011228 | 0.011228 | 0.011228 | 0.0 | 22.93 Comm | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003392 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7417 -414.96233 -414.96233 41.458463 -19.917108 -12.546935 156.83943 -414.96233 0 7419 -414.96234 -414.96234 21.261552 -33.161213 -26.750391 123.69626 -414.96234 0 Loop time of 0.021415 on 1 procs for 2 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.962328599 -414.962335307 -414.962335307 Force two-norm initial, final = 0.197198 0.164815 Force max component initial, final = 0.189429 0.149398 Final line search alpha, max atom move = 2.55338e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017256 | 0.017256 | 0.017256 | 0.0 | 80.58 Neigh | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 7.48 Comm | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001871 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7419 -414.96499 -414.96499 44.545273 -13.634298 -22.049849 169.31997 -414.96499 0 7420 -414.96499 -414.96499 44.545273 -13.634298 -22.049849 169.31997 -414.96499 0 Loop time of 0.0174129 on 1 procs for 1 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.964988009 -414.964988009 -414.964988009 Force two-norm initial, final = 0.21278 0.21278 Force max component initial, final = 0.204508 0.204508 Final line search alpha, max atom move = 1.8653e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014762 | 0.014762 | 0.014762 | 0.0 | 84.78 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.06 Comm | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001392 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7420 -414.97453 -414.97453 93.465946 50.963296 27.073251 202.36129 -414.97453 0 7421 -414.97453 -414.97453 93.465946 50.963296 27.073251 202.36129 -414.97453 0 Loop time of 0.016494 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974528081 -414.974528081 -414.974528081 Force two-norm initial, final = 0.259489 0.259489 Force max component initial, final = 0.244416 0.244416 Final line search alpha, max atom move = 1.56074e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01353 | 0.01353 | 0.01353 | 0.0 | 82.03 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 6.79 Comm | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.00131 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7421 -414.99001 -414.99001 147.9108 131.05793 108.75825 203.91623 -414.99001 0 7422 -414.99001 -414.99001 147.9108 131.05793 108.75825 203.91623 -414.99001 0 Loop time of 0.0165789 on 1 procs for 1 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990008643 -414.990008643 -414.990008643 Force two-norm initial, final = 0.325474 0.325474 Force max component initial, final = 0.246294 0.246294 Final line search alpha, max atom move = 7.74418e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013968 | 0.013968 | 0.013968 | 0.0 | 84.25 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.48 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001352 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7422 -415.00971 -415.00971 178.41047 179.50686 204.06523 151.65931 -415.00971 0 7423 -415.00971 -415.00971 178.41047 179.50686 204.06523 151.65931 -415.00971 0 Loop time of 0.0169849 on 1 procs for 1 steps with 116 atoms 117.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.009712174 -415.009712174 -415.009712174 Force two-norm initial, final = 0.381105 0.381105 Force max component initial, final = 0.246474 0.246474 Final line search alpha, max atom move = 7.73853e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01434 | 0.01434 | 0.01434 | 0.0 | 84.43 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 4.34 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001372 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7423 -415.0316 -415.0316 159.00375 153.72866 292.00917 31.273422 -415.0316 0 7424 -415.0316 -415.0316 159.00375 153.72866 292.00917 31.273422 -415.0316 0 Loop time of 0.01436 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03160459 -415.03160459 -415.03160459 Force two-norm initial, final = 0.41111 0.41111 Force max component initial, final = 0.352695 0.352695 Final line search alpha, max atom move = 5.40793e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012786 | 0.012786 | 0.012786 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001131 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7424 -415.05402 -415.05402 84.515144 45.861274 356.79488 -149.11072 -415.05402 0 7433 -415.056 -415.056 96.415037 101.22181 19.300821 168.72248 -415.056 0 Loop time of 0.0306499 on 1 procs for 9 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.054016532 -415.055998481 -415.055998481 Force two-norm initial, final = 0.493597 0.243789 Force max component initial, final = 0.430945 0.203889 Final line search alpha, max atom move = 1.48711e-07 3.03204e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023727 | 0.023727 | 0.023727 | 0.0 | 77.41 Neigh | 0.0032823 | 0.0032823 | 0.0032823 | 0.0 | 10.71 Comm | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002474 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7433 -415.07965 -415.07965 -15.970566 -48.616168 50.053131 -49.348661 -415.07965 0 7436 -415.07974 -415.07974 42.930612 60.610148 4.6227248 63.558964 -415.07974 0 Loop time of 0.024735 on 1 procs for 3 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.079653635 -415.079744614 -415.079744614 Force two-norm initial, final = 0.149174 0.150466 Force max component initial, final = 0.0604503 0.0767652 Final line search alpha, max atom move = 4.96931e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01986 | 0.01986 | 0.01986 | 0.0 | 80.29 Neigh | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 8.22 Comm | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.002029 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7436 -415.10187 -415.10187 -72.680217 -68.547323 0.27074807 -149.76408 -415.10187 0 7444 -415.10557 -415.10557 60.659103 39.491289 58.408519 84.077501 -415.10557 0 Loop time of 0.0282638 on 1 procs for 8 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101868924 -415.105566863 -415.105566863 Force two-norm initial, final = 0.266259 0.150949 Force max component initial, final = 0.180858 0.101532 Final line search alpha, max atom move = 3.5734e-07 3.62813e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020407 | 0.020407 | 0.020407 | 0.0 | 72.20 Neigh | 0.0047133 | 0.0047133 | 0.0047133 | 0.0 | 16.68 Comm | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002129 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7444 -415.12667 -415.12667 -40.84608 -27.590629 16.793902 -111.74151 -415.12667 0 7454 -415.12817 -415.12817 18.213215 14.433736 12.688918 27.516992 -415.12817 0 Loop time of 0.034652 on 1 procs for 10 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126669522 -415.128171125 -415.128171125 Force two-norm initial, final = 0.165549 0.0560895 Force max component initial, final = 0.134907 0.0332239 Final line search alpha, max atom move = 2.39043e-06 7.94193e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023893 | 0.023893 | 0.023893 | 0.0 | 68.95 Neigh | 0.0069094 | 0.0069094 | 0.0069094 | 0.0 | 19.94 Comm | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002599 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7454 -415.14381 -415.14381 -70.85815 -22.995743 -53.182425 -136.39628 -415.14381 0 7460 -415.14482 -415.14482 35.004213 -207.48026 10.221503 302.27139 -415.14482 0 Loop time of 0.0286889 on 1 procs for 6 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143806605 -415.144820454 -415.144820454 Force two-norm initial, final = 0.195744 0.445459 Force max component initial, final = 0.164656 0.365082 Final line search alpha, max atom move = 5.4011e-08 1.97185e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022625 | 0.022625 | 0.022625 | 0.0 | 78.86 Neigh | 0.002872 | 0.002872 | 0.002872 | 0.0 | 10.01 Comm | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002295 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7460 -415.15352 -415.15352 -37.44104 -229.90383 -59.923359 177.50407 -415.15352 0 7462 -415.15353 -415.15353 85.672934 39.159231 86.547472 131.3121 -415.15353 0 Loop time of 0.017632 on 1 procs for 2 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153516336 -415.153529359 -415.153529359 Force two-norm initial, final = 0.363069 0.204751 Force max component initial, final = 0.277489 0.158424 Final line search alpha, max atom move = 1.91686e-07 3.03675e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014104 | 0.014104 | 0.014104 | 0.0 | 79.99 Neigh | 0.001699 | 0.001699 | 0.001699 | 0.0 | 9.64 Comm | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.00127 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7462 -415.1537 -415.1537 56.383777 53.88902 39.988788 75.273523 -415.1537 0 7463 -415.1537 -415.1537 56.383777 53.88902 39.988788 75.273523 -415.1537 0 Loop time of 0.0162392 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153696705 -415.153696705 -415.153696705 Force two-norm initial, final = 0.139883 0.139883 Force max component initial, final = 0.0908385 0.0908385 Final line search alpha, max atom move = 4.19943e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013828 | 0.013828 | 0.013828 | 0.0 | 85.15 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 4.46 Comm | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.14 Other | | 0.001209 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7463 -415.14514 -415.14514 81.616355 118.05188 28.787587 98.0096 -415.14514 0 7464 -415.14514 -415.14514 81.616355 118.05188 28.787587 98.0096 -415.14514 0 Loop time of 0.0173249 on 1 procs for 1 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145141785 -415.145141785 -415.145141785 Force two-norm initial, final = 0.198312 0.198312 Force max component initial, final = 0.142463 0.142463 Final line search alpha, max atom move = 2.67768e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014639 | 0.014639 | 0.014639 | 0.0 | 84.50 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 4.28 Comm | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001431 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7464 -415.12797 -415.12797 144.60005 199.63131 46.083981 188.08484 -415.12797 0 7465 -415.12797 -415.12797 144.60005 199.63131 46.083981 188.08484 -415.12797 0 Loop time of 0.01805 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127966476 -415.127966476 -415.127966476 Force two-norm initial, final = 0.342347 0.342347 Force max component initial, final = 0.240911 0.240911 Final line search alpha, max atom move = 7.91724e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015414 | 0.015414 | 0.015414 | 0.0 | 85.40 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 4.07 Comm | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001379 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7465 -415.10244 -415.10244 211.44692 243.33062 72.554339 318.45581 -415.10244 0 7466 -415.10244 -415.10244 211.44692 243.33062 72.554339 318.45581 -415.10244 0 Loop time of 0.020787 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102441383 -415.102441383 -415.102441383 Force two-norm initial, final = 0.50425 0.50425 Force max component initial, final = 0.384306 0.384306 Final line search alpha, max atom move = 2.48155e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017403 | 0.017403 | 0.017403 | 0.0 | 83.72 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 5.36 Comm | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001673 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7466 -415.06894 -415.06894 261.71088 219.81193 91.662839 473.65787 -415.06894 0 7467 -415.06894 -415.06894 261.71088 219.81193 91.662839 473.65787 -415.06894 0 Loop time of 0.0245149 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.068939949 -415.068939949 -415.068939949 Force two-norm initial, final = 0.664892 0.664892 Force max component initial, final = 0.5716 0.5716 Final line search alpha, max atom move = 1.66843e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020446 | 0.020446 | 0.020446 | 0.0 | 83.40 Neigh | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 4.44 Comm | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.002231 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7467 -415.02825 -415.02825 304.13038 155.66299 98.063342 658.66481 -415.02825 0 7469 -415.02826 -415.02826 186.51103 51.01303 -1.8695683 510.38964 -415.02826 0 Loop time of 0.027477 on 1 procs for 2 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.028252247 -415.028264305 -415.028264305 Force two-norm initial, final = 0.866592 0.673009 Force max component initial, final = 0.794863 0.615955 Final line search alpha, max atom move = 1.54829e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021954 | 0.021954 | 0.021954 | 0.0 | 79.90 Neigh | 0.0021162 | 0.0021162 | 0.0021162 | 0.0 | 7.70 Comm | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002513 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7469 -414.98247 -414.98247 250.90767 16.821821 -6.9209835 742.82218 -414.98247 0 7500 -414.99458 -414.99458 2.836749 5.7968609 -12.879973 15.593359 -414.99458 0 7511 -414.99491 -414.99491 -19.724429 -25.109508 -2.6905789 -31.373201 -414.99491 0 Loop time of 0.0764222 on 1 procs for 42 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.982469756 -414.994911118 -414.994911118 Force two-norm initial, final = 0.968008 0.0530709 Force max component initial, final = 0.896567 0.0378422 Final line search alpha, max atom move = 2.67628e-06 1.01276e-07 Iterations, force evaluations = 42 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049366 | 0.049366 | 0.049366 | 0.0 | 64.60 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 24.66 Comm | 0.0028775 | 0.0028775 | 0.0028775 | 0.0 | 3.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.08 Other | | 0.005256 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7511 -414.95686 -414.95686 100.92041 62.750119 -14.916149 254.92725 -414.95686 0 7529 -414.9581 -414.9581 10.926409 -15.808628 -24.569089 73.156942 -414.9581 0 Loop time of 0.043062 on 1 procs for 18 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.956863657 -414.958100725 -414.958100725 Force two-norm initial, final = 0.332749 0.100903 Force max component initial, final = 0.30789 0.0883485 Final line search alpha, max atom move = 8.63557e-07 7.62939e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028183 | 0.028183 | 0.028183 | 0.0 | 65.45 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 24.42 Comm | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.002752 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7529 -414.92479 -414.92479 157.78429 130.73609 -37.681611 380.29839 -414.92479 0 7549 -414.92797 -414.92797 1.760102 -43.032126 36.618598 11.693834 -414.92797 0 Loop time of 0.0483551 on 1 procs for 20 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924786003 -414.927968672 -414.927968672 Force two-norm initial, final = 0.505623 0.0974218 Force max component initial, final = 0.459402 0.0519984 Final line search alpha, max atom move = 7.33618e-07 3.8147e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030542 | 0.030542 | 0.030542 | 0.0 | 63.16 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 26.32 Comm | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003181 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7549 -414.90263 -414.90263 135.58094 90.712095 26.192636 289.83808 -414.90263 0 7558 -414.90405 -414.90405 14.514468 -26.006546 -5.0460802 74.59603 -414.90405 0 Loop time of 0.0320442 on 1 procs for 9 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.902628479 -414.904047368 -414.904047368 Force two-norm initial, final = 0.38098 0.12565 Force max component initial, final = 0.35027 0.0901439 Final line search alpha, max atom move = 4.49152e-07 4.04883e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022503 | 0.022503 | 0.022503 | 0.0 | 70.23 Neigh | 0.0060196 | 0.0060196 | 0.0060196 | 0.0 | 18.79 Comm | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002368 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7558 -414.88426 -414.88426 115.94682 60.801485 -11.906946 298.94593 -414.88426 0 7588 -414.88967 -414.88967 21.201029 14.288595 20.328348 28.986144 -414.88967 0 Loop time of 0.0619001 on 1 procs for 30 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88425637 -414.889671353 -414.889671353 Force two-norm initial, final = 0.38411 0.059544 Force max component initial, final = 0.361381 0.0350283 Final line search alpha, max atom move = 1.9832e-06 6.94682e-08 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041487 | 0.041487 | 0.041487 | 0.0 | 67.02 Neigh | 0.013742 | 0.013742 | 0.013742 | 0.0 | 22.20 Comm | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.004353 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7588 -414.87636 -414.87636 90.827051 64.120352 21.334963 187.02584 -414.87636 0 7590 -414.87637 -414.87637 36.295797 11.934283 -24.814964 121.76807 -414.87637 0 Loop time of 0.0245349 on 1 procs for 2 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.876362916 -414.876366566 -414.876366566 Force two-norm initial, final = 0.250006 0.165792 Force max component initial, final = 0.226169 0.147256 Final line search alpha, max atom move = 2.59051e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019404 | 0.019404 | 0.019404 | 0.0 | 79.09 Neigh | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 8.91 Comm | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002155 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7590 -414.86813 -414.86813 73.887324 34.416761 -23.860702 211.10591 -414.86813 0 7600 -414.8692 -414.8692 -22.524511 -12.246842 -63.90892 8.5822284 -414.8692 0 7613 -414.87012 -414.87012 78.27681 35.483569 150.00936 49.337501 -414.87012 0 Loop time of 0.046761 on 1 procs for 23 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868127762 -414.870118834 -414.870118834 Force two-norm initial, final = 0.276933 0.200583 Force max component initial, final = 0.255307 0.181494 Final line search alpha, max atom move = 2.10183e-07 3.8147e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033014 | 0.033014 | 0.033014 | 0.0 | 70.60 Neigh | 0.0086248 | 0.0086248 | 0.0086248 | 0.0 | 18.44 Comm | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.00343 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -414.86866 -414.86866 89.208565 49.864618 150.2716 67.489479 -414.86866 0 7614 -414.86866 -414.86866 89.208565 49.864618 150.2716 67.489479 -414.86866 0 Loop time of 0.016413 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868658105 -414.868658105 -414.868658105 Force two-norm initial, final = 0.212767 0.212767 Force max component initial, final = 0.181761 0.181761 Final line search alpha, max atom move = 2.09874e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014487 | 0.014487 | 0.014487 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001462 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7614 -414.87375 -414.87375 72.073482 56.037906 145.85884 14.323697 -414.87375 0 7615 -414.87375 -414.87375 72.073482 56.037906 145.85884 14.323697 -414.87375 0 Loop time of 0.016449 on 1 procs for 1 steps with 116 atoms 121.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87374863 -414.87374863 -414.87374863 Force two-norm initial, final = 0.194408 0.194408 Force max component initial, final = 0.176424 0.176424 Final line search alpha, max atom move = 2.16224e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01449 | 0.01449 | 0.01449 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001502 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7615 -414.88446 -414.88446 25.368654 45.958604 137.69899 -107.55164 -414.88446 0 7626 -414.8848 -414.8848 -0.095450574 8.056657 -20.584001 12.240992 -414.8848 0 Loop time of 0.037014 on 1 procs for 11 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884455886 -414.884795458 -414.884795458 Force two-norm initial, final = 0.225519 0.0485252 Force max component initial, final = 0.166554 0.0248914 Final line search alpha, max atom move = 3.06508e-06 7.62939e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027719 | 0.027719 | 0.027719 | 0.0 | 74.89 Neigh | 0.0051174 | 0.0051174 | 0.0051174 | 0.0 | 13.83 Comm | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.00291 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7626 -414.89976 -414.89976 -76.847781 -31.897981 -28.556713 -170.08865 -414.89976 0 7648 -414.90079 -414.90079 14.272496 -24.227977 16.226582 50.818882 -414.90079 0 Loop time of 0.0421982 on 1 procs for 22 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899757714 -414.900788485 -414.900788485 Force two-norm initial, final = 0.22041 0.0757032 Force max component initial, final = 0.205726 0.0614751 Final line search alpha, max atom move = 1.29613e-06 7.96799e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027696 | 0.027696 | 0.027696 | 0.0 | 65.63 Neigh | 0.010181 | 0.010181 | 0.010181 | 0.0 | 24.13 Comm | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.002661 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7648 -414.91917 -414.91917 -91.912722 -105.63853 12.067872 -182.1675 -414.91917 0 7658 -414.91967 -414.91967 26.879262 37.122741 -3.8609016 47.375947 -414.91967 0 Loop time of 0.029295 on 1 procs for 10 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.919166493 -414.919669354 -414.919669354 Force two-norm initial, final = 0.265534 0.0841394 Force max component initial, final = 0.22029 0.0572949 Final line search alpha, max atom move = 1.31348e-06 7.52556e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02094 | 0.02094 | 0.02094 | 0.0 | 71.48 Neigh | 0.0053089 | 0.0053089 | 0.0053089 | 0.0 | 18.12 Comm | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002002 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7658 -414.94068 -414.94068 -105.7189 -90.007888 -4.2559379 -222.89288 -414.94068 0 7682 -414.94372 -414.94372 140.30935 47.253046 197.2399 176.4351 -414.94372 0 Loop time of 0.053503 on 1 procs for 24 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.940675888 -414.943723832 -414.943723832 Force two-norm initial, final = 0.314508 0.326253 Force max component initial, final = 0.269483 0.238357 Final line search alpha, max atom move = 8.00207e-08 1.90735e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035527 | 0.035527 | 0.035527 | 0.0 | 66.40 Neigh | 0.012248 | 0.012248 | 0.012248 | 0.0 | 22.89 Comm | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003695 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7682 -414.97054 -414.97054 -7.8766875 -102.04118 202.27207 -123.86095 -414.97054 0 7684 -414.97068 -414.97068 19.025654 30.32555 -11.756101 38.507514 -414.97068 0 Loop time of 0.0168419 on 1 procs for 2 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.97054434 -414.970676879 -414.970676879 Force two-norm initial, final = 0.3307 0.124674 Force max component initial, final = 0.244429 0.0465433 Final line search alpha, max atom move = 6.97912e-07 3.24831e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014338 | 0.014338 | 0.014338 | 0.0 | 85.13 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.26 Comm | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.16 Other | | 0.001254 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7684 -414.99941 -414.99941 -113.80332 -86.056776 -6.627717 -248.72548 -414.99941 0 7692 -415.00396 -415.00396 120.10628 131.87963 -116.22535 344.66455 -415.00396 0 Loop time of 0.0294752 on 1 procs for 8 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.999409209 -415.003956801 -415.003956801 Force two-norm initial, final = 0.376247 0.478787 Force max component initial, final = 0.300549 0.416638 Final line search alpha, max atom move = 4.57795e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022537 | 0.022537 | 0.022537 | 0.0 | 76.46 Neigh | 0.0036676 | 0.0036676 | 0.0036676 | 0.0 | 12.44 Comm | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002283 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7692 -415.03602 -415.03602 24.543512 104.15609 -113.53067 83.005116 -415.03602 0 7693 -415.03602 -415.03602 24.543512 104.15609 -113.53067 83.005116 -415.03602 0 Loop time of 0.022686 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.036022675 -415.036022675 -415.036022675 Force two-norm initial, final = 0.252844 0.252844 Force max component initial, final = 0.137122 0.137122 Final line search alpha, max atom move = 1.39098e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019916 | 0.019916 | 0.019916 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002145 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -415.0637 -415.0637 -47.073006 114.97658 -119.8571 -136.33851 -415.0637 0 7700 -415.07099 -415.07099 -187.07487 -234.3259 -181.99529 -144.90341 -415.07099 0 7727 -415.07504 -415.07504 31.783789 35.830194 23.940253 35.580919 -415.07504 0 Loop time of 0.0643742 on 1 procs for 34 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.063702006 -415.075038003 -415.075038003 Force two-norm initial, final = 0.324853 0.0838775 Force max component initial, final = 0.16467 0.0432445 Final line search alpha, max atom move = 9.3654e-07 4.05002e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045302 | 0.045302 | 0.045302 | 0.0 | 70.37 Neigh | 0.011996 | 0.011996 | 0.011996 | 0.0 | 18.64 Comm | 0.0022535 | 0.0022535 | 0.0022535 | 0.0 | 3.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.09 Other | | 0.00474 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -415.1008 -415.1008 -55.213638 21.882138 3.0982532 -190.6213 -415.1008 0 7737 -415.10194 -415.10194 25.538912 18.925935 18.395537 39.295265 -415.10194 0 Loop time of 0.0329828 on 1 procs for 10 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.100802704 -415.101938068 -415.101938068 Force two-norm initial, final = 0.250059 0.0815601 Force max component initial, final = 0.230156 0.0474544 Final line search alpha, max atom move = 1.71266e-06 8.12732e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024118 | 0.024118 | 0.024118 | 0.0 | 73.12 Neigh | 0.0051033 | 0.0051033 | 0.0051033 | 0.0 | 15.47 Comm | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002602 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7737 -415.12071 -415.12071 -81.667807 -62.838429 -9.0912571 -173.07374 -415.12071 0 7766 -415.12499 -415.12499 140.67537 159.1441 166.69399 96.188019 -415.12499 0 Loop time of 0.0617721 on 1 procs for 29 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120706531 -415.124991608 -415.124991608 Force two-norm initial, final = 0.246891 0.305225 Force max component initial, final = 0.208939 0.20116 Final line search alpha, max atom move = 6.68041e-08 1.34383e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038844 | 0.038844 | 0.038844 | 0.0 | 62.88 Neigh | 0.016414 | 0.016414 | 0.016414 | 0.0 | 26.57 Comm | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004105 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7766 -415.13779 -415.13779 31.966695 39.790064 150.4216 -94.311582 -415.13779 0 7781 -415.13886 -415.13886 67.91888 71.858931 42.571188 89.326521 -415.13886 0 Loop time of 0.0402071 on 1 procs for 15 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137791977 -415.138863334 -415.138863334 Force two-norm initial, final = 0.235056 0.162024 Force max component initial, final = 0.181518 0.107819 Final line search alpha, max atom move = 3.53806e-07 3.8147e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028597 | 0.028597 | 0.028597 | 0.0 | 71.13 Neigh | 0.0071981 | 0.0071981 | 0.0071981 | 0.0 | 17.90 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002965 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7781 -415.14382 -415.14382 -2.4780759 -26.592983 57.641893 -38.483137 -415.14382 0 7800 -415.14625 -415.14625 28.899051 87.404069 -90.666584 89.959668 -415.14625 0 7820 -415.14705 -415.14705 55.461322 50.097313 70.951784 45.334867 -415.14705 0 Loop time of 0.0788519 on 1 procs for 39 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143818145 -415.147053566 -415.147053566 Force two-norm initial, final = 0.115463 0.12686 Force max component initial, final = 0.0695512 0.0855894 Final line search alpha, max atom move = 4.45697e-07 3.8147e-08 Iterations, force evaluations = 39 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053175 | 0.053175 | 0.053175 | 0.0 | 67.44 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 21.38 Comm | 0.0028582 | 0.0028582 | 0.0028582 | 0.0 | 3.62 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.09 Other | | 0.005874 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7820 -415.14348 -415.14348 37.928972 1.0405148 125.41853 -12.672133 -415.14348 0 7822 -415.14348 -415.14348 35.39521 -0.95703776 121.50795 -14.365287 -415.14348 0 Loop time of 0.0185761 on 1 procs for 2 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143479216 -415.143479833 -415.143479833 Force two-norm initial, final = 0.158692 0.154413 Force max component initial, final = 0.151305 0.146587 Final line search alpha, max atom move = 5.20469e-07 7.62939e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016385 | 0.016385 | 0.016385 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001674 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7822 -415.13107 -415.13107 64.667381 -11.966016 198.94707 7.0210925 -415.13107 0 7824 -415.13107 -415.13107 16.267179 -47.682888 126.68993 -30.205505 -415.13107 0 Loop time of 0.0171912 on 1 procs for 2 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131066583 -415.1310729 -415.1310729 Force two-norm initial, final = 0.245888 0.174853 Force max component initial, final = 0.24001 0.152839 Final line search alpha, max atom move = 2.4959e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015236 | 0.015236 | 0.015236 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001463 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7824 -415.1108 -415.1108 72.746686 -41.426496 202.58515 57.081405 -415.1108 0 7825 -415.1108 -415.1108 72.746686 -41.426496 202.58515 57.081405 -415.1108 0 Loop time of 0.0198212 on 1 procs for 1 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110800162 -415.110800162 -415.110800162 Force two-norm initial, final = 0.273978 0.273978 Force max component initial, final = 0.244415 0.244415 Final line search alpha, max atom move = 1.56075e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017312 | 0.017312 | 0.017312 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001944 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7825 -415.08415 -415.08415 152.77975 -5.8925257 256.7706 207.46117 -415.08415 0 7835 -415.08636 -415.08636 9.9315636 0.0013695934 15.785833 14.007488 -415.08636 0 Loop time of 0.026212 on 1 procs for 10 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084149497 -415.086362158 -415.086362158 Force two-norm initial, final = 0.428085 0.0601952 Force max component initial, final = 0.309789 0.0190448 Final line search alpha, max atom move = 2.24815e-06 4.28156e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021133 | 0.021133 | 0.021133 | 0.0 | 80.63 Neigh | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 8.69 Comm | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.001974 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7835 -415.06875 -415.06875 95.028093 46.513498 22.427276 216.1435 -415.06875 0 7842 -415.06877 -415.06877 20.127765 -15.015676 -32.5834 107.98237 -415.06877 0 Loop time of 0.0357919 on 1 procs for 7 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.068753015 -415.068768531 -415.068768531 Force two-norm initial, final = 0.281162 0.161253 Force max component initial, final = 0.260837 0.130311 Final line search alpha, max atom move = 2.92738e-07 3.8147e-08 Iterations, force evaluations = 7 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025563 | 0.025563 | 0.025563 | 0.0 | 71.42 Neigh | 0.0064085 | 0.0064085 | 0.0064085 | 0.0 | 17.90 Comm | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002558 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7842 -415.03621 -415.03621 122.27232 64.575758 -20.273608 322.5148 -415.03621 0 7843 -415.03621 -415.03621 122.27232 64.575758 -20.273608 322.5148 -415.03621 0 Loop time of 0.019546 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.036205359 -415.036205359 -415.036205359 Force two-norm initial, final = 0.429207 0.429207 Force max component initial, final = 0.389243 0.389243 Final line search alpha, max atom move = 4.90014e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016334 | 0.016334 | 0.016334 | 0.0 | 83.57 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 5.52 Comm | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001558 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7843 -415.00289 -415.00289 240.37239 188.68092 -41.668678 574.10494 -415.00289 0 7859 -415.01166 -415.01166 46.881957 47.774216 49.052028 43.819626 -415.01166 0 Loop time of 0.037358 on 1 procs for 16 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.002889268 -415.011660748 -415.011660748 Force two-norm initial, final = 0.773747 0.118294 Force max component initial, final = 0.692888 0.0592572 Final line search alpha, max atom move = 7.25081e-07 4.29662e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02376 | 0.02376 | 0.02376 | 0.0 | 63.60 Neigh | 0.0098176 | 0.0098176 | 0.0098176 | 0.0 | 26.28 Comm | 0.001435 | 0.001435 | 0.001435 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002317 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -414.98484 -414.98484 139.02648 157.89305 -11.342095 270.52849 -414.98484 0 7860 -414.98484 -414.98484 139.02648 157.89305 -11.342095 270.52849 -414.98484 0 Loop time of 0.018959 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984836062 -414.984836062 -414.984836062 Force two-norm initial, final = 0.398528 0.398528 Force max component initial, final = 0.326652 0.326652 Final line search alpha, max atom move = 5.83909e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015979 | 0.015979 | 0.015979 | 0.0 | 84.28 Neigh | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 4.64 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001553 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7860 -414.96082 -414.96082 183.51386 192.6448 -96.710901 454.60768 -414.96082 0 7861 -414.96082 -414.96082 183.51386 192.6448 -96.710901 454.60768 -414.96082 0 Loop time of 0.022032 on 1 procs for 1 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.960815705 -414.960815705 -414.960815705 Force two-norm initial, final = 0.632957 0.632957 Force max component initial, final = 0.54892 0.54892 Final line search alpha, max atom move = 1.73737e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018567 | 0.018567 | 0.018567 | 0.0 | 84.27 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.99 Comm | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.00191 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7861 -414.94129 -414.94129 185.32401 158.79872 -190.68177 587.85509 -414.94129 0 7866 -414.94157 -414.94157 127.69052 129.939 149.07579 104.05679 -414.94157 0 Loop time of 0.0270178 on 1 procs for 5 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.941285873 -414.941571823 -414.941571823 Force two-norm initial, final = 0.798799 0.341268 Force max component initial, final = 0.70981 0.180158 Final line search alpha, max atom move = 7.35796e-08 1.32559e-08 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020078 | 0.020078 | 0.020078 | 0.0 | 74.31 Neigh | 0.0040524 | 0.0040524 | 0.0040524 | 0.0 | 15.00 Comm | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.001926 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7866 -414.92847 -414.92847 113.38377 73.818543 69.291724 197.04103 -414.92847 0 7867 -414.92847 -414.92847 113.38377 73.818543 69.291724 197.04103 -414.92847 0 Loop time of 0.02174 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928469835 -414.928469835 -414.928469835 Force two-norm initial, final = 0.350273 0.350273 Force max component initial, final = 0.237948 0.237948 Final line search alpha, max atom move = 8.01583e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018052 | 0.018052 | 0.018052 | 0.0 | 83.04 Neigh | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 4.23 Comm | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002077 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7867 -414.92288 -414.92288 114.95109 44.501186 26.578828 273.77327 -414.92288 0 7868 -414.92288 -414.92288 114.95109 44.501186 26.578828 273.77327 -414.92288 0 Loop time of 0.0182712 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92288218 -414.92288218 -414.92288218 Force two-norm initial, final = 0.410972 0.410972 Force max component initial, final = 0.33061 0.33061 Final line search alpha, max atom move = 5.76918e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015011 | 0.015011 | 0.015011 | 0.0 | 82.16 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 6.10 Comm | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001567 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7868 -414.92546 -414.92546 148.25846 68.952789 33.434356 342.38824 -414.92546 0 7869 -414.92546 -414.92546 148.25846 68.952789 33.434356 342.38824 -414.92546 0 Loop time of 0.0194089 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.925457224 -414.925457224 -414.925457224 Force two-norm initial, final = 0.488293 0.488293 Force max component initial, final = 0.41347 0.41347 Final line search alpha, max atom move = 4.61303e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016333 | 0.016333 | 0.016333 | 0.0 | 84.15 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 3.67 Comm | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001747 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7869 -414.93602 -414.93602 209.12651 143.34774 88.320971 395.7108 -414.93602 0 7870 -414.93602 -414.93602 209.12651 143.34774 88.320971 395.7108 -414.93602 0 Loop time of 0.0208192 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.936016785 -414.936016785 -414.936016785 Force two-norm initial, final = 0.574328 0.574328 Force max component initial, final = 0.477862 0.477862 Final line search alpha, max atom move = 1.99571e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017272 | 0.017272 | 0.017272 | 0.0 | 82.96 Neigh | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 5.26 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001774 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7870 -414.95362 -414.95362 274.5588 233.33444 177.10183 413.24013 -414.95362 0 7871 -414.95362 -414.95362 274.5588 233.33444 177.10183 413.24013 -414.95362 0 Loop time of 0.0240748 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.953619341 -414.953619341 -414.953619341 Force two-norm initial, final = 0.656309 0.656309 Force max component initial, final = 0.499031 0.499031 Final line search alpha, max atom move = 1.91105e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019936 | 0.019936 | 0.019936 | 0.0 | 82.81 Neigh | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 4.70 Comm | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002246 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7871 -414.97669 -414.97669 307.78925 285.23721 275.64463 362.48591 -414.97669 0 7872 -414.97669 -414.97669 307.78925 285.23721 275.64463 362.48591 -414.97669 0 Loop time of 0.0212448 on 1 procs for 1 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.976686521 -414.976686521 -414.976686521 Force two-norm initial, final = 0.682522 0.682522 Force max component initial, final = 0.43774 0.43774 Final line search alpha, max atom move = 2.17863e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017683 | 0.017683 | 0.017683 | 0.0 | 83.23 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 5.22 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001806 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7872 -415.00324 -415.00324 282.1654 255.96792 362.0987 228.42957 -415.00324 0 7873 -415.00324 -415.00324 282.1654 255.96792 362.0987 228.42957 -415.00324 0 Loop time of 0.0152969 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.00323952 -415.00323952 -415.00323952 Force two-norm initial, final = 0.624309 0.624309 Force max component initial, final = 0.437272 0.437272 Final line search alpha, max atom move = 2.18096e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013603 | 0.013603 | 0.013603 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001238 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7873 -415.03155 -415.03155 196.64623 146.6064 421.5198 21.812504 -415.03155 0 7874 -415.03155 -415.03155 196.64623 146.6064 421.5198 21.812504 -415.03155 0 Loop time of 0.0171981 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03154845 -415.03154845 -415.03154845 Force two-norm initial, final = 0.550501 0.550501 Force max component initial, final = 0.509029 0.509029 Final line search alpha, max atom move = 3.74703e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01517 | 0.01517 | 0.01517 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001513 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7874 -415.06019 -415.06019 78.743564 9.9780758 447.52839 -221.27578 -415.06019 0 7884 -415.06188 -415.06188 71.744322 78.687656 30.623154 105.92216 -415.06188 0 Loop time of 0.034369 on 1 procs for 10 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.060186615 -415.061881276 -415.061881276 Force two-norm initial, final = 0.61063 0.179075 Force max component initial, final = 0.540437 0.127988 Final line search alpha, max atom move = 2.22947e-07 2.85346e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025155 | 0.025155 | 0.025155 | 0.0 | 73.19 Neigh | 0.0052822 | 0.0052822 | 0.0052822 | 0.0 | 15.37 Comm | 0.001224 | 0.001224 | 0.001224 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002673 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7884 -415.08975 -415.08975 -42.842955 -17.737129 23.086214 -133.87795 -415.08975 0 7888 -415.08991 -415.08991 5.5999928 -5.5627209 -23.13423 45.496929 -415.08991 0 Loop time of 0.026377 on 1 procs for 4 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.089749532 -415.08990672 -415.08990672 Force two-norm initial, final = 0.173507 0.0805454 Force max component initial, final = 0.161667 0.0549517 Final line search alpha, max atom move = 1.03615e-06 5.69382e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020236 | 0.020236 | 0.020236 | 0.0 | 76.72 Neigh | 0.0030267 | 0.0030267 | 0.0030267 | 0.0 | 11.47 Comm | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002238 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7888 -415.11359 -415.11359 -92.290398 -52.870142 -59.897435 -164.10362 -415.11359 0 7895 -415.11496 -415.11496 60.970647 -16.989199 27.59601 172.30513 -415.11496 0 Loop time of 0.034816 on 1 procs for 7 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113591283 -415.114956018 -415.114956018 Force two-norm initial, final = 0.24541 0.215268 Force max component initial, final = 0.198152 0.208088 Final line search alpha, max atom move = 1.83321e-07 3.8147e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025284 | 0.025284 | 0.025284 | 0.0 | 72.62 Neigh | 0.0054321 | 0.0054321 | 0.0054321 | 0.0 | 15.60 Comm | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002897 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7895 -415.13366 -415.13366 -32.538729 -49.050394 -33.550714 -15.01508 -415.13366 0 7900 -415.13382 -415.13382 154.52641 110.40179 157.19345 195.98399 -415.13382 0 7902 -415.13382 -415.13382 58.765267 66.22706 67.013127 43.055614 -415.13382 0 Loop time of 0.0292971 on 1 procs for 7 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133657381 -415.133823183 -415.133823183 Force two-norm initial, final = 0.098421 0.137216 Force max component initial, final = 0.0592126 0.0808915 Final line search alpha, max atom move = 4.71582e-07 3.8147e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023229 | 0.023229 | 0.023229 | 0.0 | 79.29 Neigh | 0.0027144 | 0.0027144 | 0.0027144 | 0.0 | 9.27 Comm | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 3.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.13 Other | | 0.002413 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7902 -415.14492 -415.14492 -26.131385 25.447406 2.1716719 -106.01323 -415.14492 0 7904 -415.14499 -415.14499 69.325388 75.741463 71.920542 60.314158 -415.14499 0 Loop time of 0.01633 on 1 procs for 2 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144916464 -415.144991078 -415.144991078 Force two-norm initial, final = 0.163291 0.17458 Force max component initial, final = 0.127961 0.0914061 Final line search alpha, max atom move = 3.10083e-07 2.83435e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013744 | 0.013744 | 0.013744 | 0.0 | 84.16 Neigh | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 5.59 Comm | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.13 Other | | 0.001209 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -415.14803 -415.14803 17.353346 54.33717 27.799514 -30.076646 -415.14803 0 7929 -415.15064 -415.15064 -1.2368081 9.9870784 -53.845561 40.148058 -415.15064 0 Loop time of 0.049052 on 1 procs for 25 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148031449 -415.150644791 -415.150644791 Force two-norm initial, final = 0.143209 0.0891735 Force max component initial, final = 0.0655778 0.0649768 Final line search alpha, max atom move = 1.17417e-06 7.62939e-08 Iterations, force evaluations = 25 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033353 | 0.033353 | 0.033353 | 0.0 | 67.99 Neigh | 0.010796 | 0.010796 | 0.010796 | 0.0 | 22.01 Comm | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003172 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7929 -415.14538 -415.14538 -4.5100341 35.086247 -62.506513 13.890164 -415.14538 0 7935 -415.14549 -415.14549 26.895735 59.828398 -50.963295 71.822101 -415.14549 0 Loop time of 0.0284288 on 1 procs for 6 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145376028 -415.145489763 -415.145489763 Force two-norm initial, final = 0.0971173 0.129778 Force max component initial, final = 0.0754327 0.0866767 Final line search alpha, max atom move = 4.40106e-07 3.8147e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022386 | 0.022386 | 0.022386 | 0.0 | 78.74 Neigh | 0.0029604 | 0.0029604 | 0.0029604 | 0.0 | 10.41 Comm | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002186 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7935 -415.1312 -415.1312 69.64126 115.37 -25.922071 119.47585 -415.1312 0 7936 -415.1312 -415.1312 69.64126 115.37 -25.922071 119.47585 -415.1312 0 Loop time of 0.0193262 on 1 procs for 1 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131203682 -415.131203682 -415.131203682 Force two-norm initial, final = 0.207711 0.207711 Force max component initial, final = 0.144177 0.144177 Final line search alpha, max atom move = 2.64584e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01604 | 0.01604 | 0.01604 | 0.0 | 83.00 Neigh | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 5.79 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001608 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7936 -415.10831 -415.10831 128.6127 152.51399 14.607656 218.71646 -415.10831 0 7938 -415.10832 -415.10832 44.499667 64.683658 -52.62424 121.43958 -415.10832 0 Loop time of 0.0193229 on 1 procs for 2 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108309295 -415.108315347 -415.108315347 Force two-norm initial, final = 0.337712 0.204435 Force max component initial, final = 0.263936 0.146554 Final line search alpha, max atom move = 2.60293e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015272 | 0.015272 | 0.015272 | 0.0 | 79.03 Neigh | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 10.51 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001415 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7938 -415.07737 -415.07737 95.106056 49.481927 -16.821136 252.65738 -415.07737 0 7939 -415.07737 -415.07737 95.106056 49.481927 -16.821136 252.65738 -415.07737 0 Loop time of 0.0156429 on 1 procs for 1 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.077366066 -415.077366066 -415.077366066 Force two-norm initial, final = 0.35583 0.35583 Force max component initial, final = 0.304928 0.304928 Final line search alpha, max atom move = 6.25507e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013297 | 0.013297 | 0.013297 | 0.0 | 85.00 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.62 Comm | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001173 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7939 -415.03921 -415.03921 141.80732 2.1543854 3.9441418 419.32343 -415.03921 0 7940 -415.03921 -415.03921 141.80732 2.1543854 3.9441418 419.32343 -415.03921 0 Loop time of 0.0196059 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039206173 -415.039206173 -415.039206173 Force two-norm initial, final = 0.567402 0.567402 Force max component initial, final = 0.506075 0.506075 Final line search alpha, max atom move = 3.76891e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016465 | 0.016465 | 0.016465 | 0.0 | 83.98 Neigh | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 4.48 Comm | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001685 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7940 -414.99575 -414.99575 211.20891 -12.112326 7.5397346 638.19931 -414.99575 0 7954 -415.00649 -415.00649 40.231753 -0.49616239 3.9553019 117.23612 -415.00649 0 Loop time of 0.0503712 on 1 procs for 14 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.995749815 -415.006485934 -415.006485934 Force two-norm initial, final = 0.84916 0.181791 Force max component initial, final = 0.770233 0.141434 Final line search alpha, max atom move = 2.69715e-07 3.8147e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031917 | 0.031917 | 0.031917 | 0.0 | 63.36 Neigh | 0.012953 | 0.012953 | 0.012953 | 0.0 | 25.71 Comm | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003549 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 25 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7954 -414.96734 -414.96734 151.66128 87.624974 -11.454588 378.81345 -414.96734 0 7955 -414.96734 -414.96734 151.66128 87.624974 -11.454588 378.81345 -414.96734 0 Loop time of 0.0195129 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967336827 -414.967336827 -414.967336827 Force two-norm initial, final = 0.501258 0.501258 Force max component initial, final = 0.457355 0.457355 Final line search alpha, max atom move = 4.17039e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016189 | 0.016189 | 0.016189 | 0.0 | 82.97 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 5.75 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.00162 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7955 -414.92991 -414.92991 281.43775 220.58109 -41.445903 665.17807 -414.92991 0 7956 -414.92991 -414.92991 281.43775 220.58109 -41.445903 665.17807 -414.92991 0 Loop time of 0.0207329 on 1 procs for 1 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.929908171 -414.929908171 -414.929908171 Force two-norm initial, final = 0.889303 0.889303 Force max component initial, final = 0.803094 0.803094 Final line search alpha, max atom move = 1.1875e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017618 | 0.017618 | 0.017618 | 0.0 | 84.98 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 3.53 Comm | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001754 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7956 -414.89623 -414.89623 390.62207 325.71417 -85.942374 932.0944 -414.89623 0 7998 -414.92154 -414.92154 18.661576 61.428082 77.822426 -83.265778 -414.92154 0 Loop time of 0.0716639 on 1 procs for 42 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896234502 -414.921543354 -414.921543354 Force two-norm initial, final = 1.24927 0.172142 Force max component initial, final = 1.12535 0.100435 Final line search alpha, max atom move = 2.99256e-07 3.00557e-08 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048652 | 0.048652 | 0.048652 | 0.0 | 67.89 Neigh | 0.015363 | 0.015363 | 0.015363 | 0.0 | 21.44 Comm | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.005052 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7998 -414.90056 -414.90056 89.371097 119.43912 38.963428 109.71074 -414.90056 0 7999 -414.90056 -414.90056 89.371097 119.43912 38.963428 109.71074 -414.90056 0 Loop time of 0.0187449 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.900557892 -414.900557892 -414.900557892 Force two-norm initial, final = 0.232432 0.232432 Force max component initial, final = 0.144353 0.144353 Final line search alpha, max atom move = 1.32131e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01566 | 0.01566 | 0.01566 | 0.0 | 83.54 Neigh | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 5.02 Comm | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001587 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7999 -414.88414 -414.88414 125.08344 129.21992 4.0197942 242.0106 -414.88414 0 8000 -414.88414 -414.88414 125.08344 129.21992 4.0197942 242.0106 -414.88414 0 Loop time of 0.02122 on 1 procs for 1 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884141737 -414.884141737 -414.884141737 Force two-norm initial, final = 0.364744 0.364744 Force max component initial, final = 0.292491 0.292491 Final line search alpha, max atom move = 6.52104e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01796 | 0.01796 | 0.01796 | 0.0 | 84.64 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 3.52 Comm | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001891 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8000 -414.87435 -414.87435 139.65746 121.73721 -20.089193 317.32436 -414.87435 0 8042 -414.88247 -414.88247 45.088946 49.516354 49.268839 36.481645 -414.88247 0 Loop time of 0.0716341 on 1 procs for 42 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874350862 -414.88246541 -414.88246541 Force two-norm initial, final = 0.446011 0.108264 Force max component initial, final = 0.383515 0.0598698 Final line search alpha, max atom move = 6.37166e-07 3.8147e-08 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04459 | 0.04459 | 0.04459 | 0.0 | 62.25 Neigh | 0.019711 | 0.019711 | 0.019711 | 0.0 | 27.52 Comm | 0.002779 | 0.002779 | 0.002779 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.004498 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 53 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8042 -414.88133 -414.88133 50.840793 58.197276 44.642974 49.682129 -414.88133 0 8043 -414.88133 -414.88133 50.840793 58.197276 44.642974 49.682129 -414.88133 0 Loop time of 0.0190611 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881330073 -414.881330073 -414.881330073 Force two-norm initial, final = 0.118859 0.118859 Force max component initial, final = 0.0703674 0.0703674 Final line search alpha, max atom move = 5.42111e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016047 | 0.016047 | 0.016047 | 0.0 | 84.19 Neigh | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 3.57 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001751 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8043 -414.88796 -414.88796 45.064908 76.871361 49.789837 8.5335262 -414.88796 0 8044 -414.88796 -414.88796 45.064908 76.871361 49.789837 8.5335262 -414.88796 0 Loop time of 0.016556 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887960597 -414.887960597 -414.887960597 Force two-norm initial, final = 0.122222 0.122222 Force max component initial, final = 0.0929466 0.0929466 Final line search alpha, max atom move = 8.20836e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014533 | 0.014533 | 0.014533 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001547 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8044 -414.90125 -414.90125 21.860758 91.51163 63.821315 -89.750672 -414.90125 0 8056 -414.90163 -414.90163 46.281249 76.55342 52.336947 9.9533797 -414.90163 0 Loop time of 0.0385749 on 1 procs for 12 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.901245161 -414.90163032 -414.90163032 Force two-norm initial, final = 0.18319 0.119651 Force max component initial, final = 0.110648 0.0925516 Final line search alpha, max atom move = 4.71563e-07 4.3644e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026516 | 0.026516 | 0.026516 | 0.0 | 68.74 Neigh | 0.0079954 | 0.0079954 | 0.0079954 | 0.0 | 20.73 Comm | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002681 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8056 -414.91965 -414.91965 -2.1998123 63.390654 75.033322 -145.02341 -414.91965 0 8082 -414.92061 -414.92061 3.5769347 -3.4565758 28.125579 -13.9382 -414.92061 0 Loop time of 0.0555768 on 1 procs for 26 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.91965499 -414.920609457 -414.920609457 Force two-norm initial, final = 0.218904 0.0484725 Force max component initial, final = 0.175339 0.0340002 Final line search alpha, max atom move = 4.78568e-06 1.62714e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035094 | 0.035094 | 0.035094 | 0.0 | 63.14 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 25.87 Comm | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003864 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 32 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8082 -414.94167 -414.94167 -76.602477 -65.534265 56.896627 -221.16979 -414.94167 0 8087 -414.94177 -414.94177 83.683921 82.254946 114.08465 54.712165 -414.94177 0 Loop time of 0.0211391 on 1 procs for 5 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.941666586 -414.941773524 -414.941773524 Force two-norm initial, final = 0.295415 0.194172 Force max component initial, final = 0.267385 0.137875 Final line search alpha, max atom move = 2.36959e-07 3.26708e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015941 | 0.015941 | 0.015941 | 0.0 | 75.41 Neigh | 0.0028529 | 0.0028529 | 0.0028529 | 0.0 | 13.50 Comm | 0.000772 | 0.000772 | 0.000772 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001555 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8087 -414.96433 -414.96433 -28.478413 -34.383046 142.12219 -193.17439 -414.96433 0 8100 -414.96705 -414.96705 -107.73086 -103.09485 -146.98155 -73.116192 -414.96705 0 8105 -414.9671 -414.9671 26.869168 16.581587 83.00439 -18.978473 -414.9671 0 Loop time of 0.0379281 on 1 procs for 18 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.964325416 -414.967101404 -414.967101404 Force two-norm initial, final = 0.325106 0.111753 Force max component initial, final = 0.233485 0.10029 Final line search alpha, max atom move = 7.60734e-07 7.62939e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02611 | 0.02611 | 0.02611 | 0.0 | 68.84 Neigh | 0.0078735 | 0.0078735 | 0.0078735 | 0.0 | 20.76 Comm | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002517 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8105 -414.99362 -414.99362 -105.75395 -128.67939 107.20404 -295.78651 -414.99362 0 8115 -414.99545 -414.99545 71.214927 58.799709 103.78167 51.063397 -414.99545 0 Loop time of 0.033159 on 1 procs for 10 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.993622564 -414.995453448 -414.995453448 Force two-norm initial, final = 0.427863 0.168731 Force max component initial, final = 0.357443 0.125344 Final line search alpha, max atom move = 2.14774e-07 2.69206e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025076 | 0.025076 | 0.025076 | 0.0 | 75.62 Neigh | 0.004307 | 0.004307 | 0.004307 | 0.0 | 12.99 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002617 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8115 -415.02512 -415.02512 -53.119044 -51.973412 117.53867 -224.92239 -415.02512 0 8126 -415.02781 -415.02781 6.1022148 9.8796647 -11.940239 20.367219 -415.02781 0 Loop time of 0.0346489 on 1 procs for 11 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.025119717 -415.027812514 -415.027812514 Force two-norm initial, final = 0.332846 0.0714882 Force max component initial, final = 0.271719 0.0246108 Final line search alpha, max atom move = 1.55001e-06 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025738 | 0.025738 | 0.025738 | 0.0 | 74.28 Neigh | 0.0049253 | 0.0049253 | 0.0049253 | 0.0 | 14.21 Comm | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002764 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8126 -415.05873 -415.05873 -88.431453 -21.135327 -13.43581 -230.72322 -415.05873 0 8150 -415.0622 -415.0622 11.300294 23.536046 53.217263 -42.852427 -415.0622 0 Loop time of 0.0521231 on 1 procs for 24 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.058733365 -415.062204519 -415.062204519 Force two-norm initial, final = 0.295128 0.0919372 Force max component initial, final = 0.278675 0.0642619 Final line search alpha, max atom move = 1.18723e-06 7.62939e-08 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033114 | 0.033114 | 0.033114 | 0.0 | 63.53 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 26.04 Comm | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.003369 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8150 -415.09037 -415.09037 -68.984681 29.483219 33.411212 -269.84847 -415.09037 0 8155 -415.09062 -415.09062 147.57159 171.78555 170.13186 100.79736 -415.09062 0 Loop time of 0.0212049 on 1 procs for 5 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090368764 -415.090616483 -415.090616483 Force two-norm initial, final = 0.342172 0.327418 Force max component initial, final = 0.325855 0.207367 Final line search alpha, max atom move = 6.61232e-08 1.37118e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016271 | 0.016271 | 0.016271 | 0.0 | 76.73 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 13.00 Comm | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001448 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8155 -415.11173 -415.11173 58.151417 142.183 136.09872 -103.82748 -415.11173 0 8159 -415.11197 -415.11197 144.79194 156.31041 156.51144 121.55398 -415.11197 0 Loop time of 0.019932 on 1 procs for 4 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111732571 -415.111973072 -415.111973072 Force two-norm initial, final = 0.307182 0.33771 Force max component initial, final = 0.171641 0.188899 Final line search alpha, max atom move = 6.62059e-08 1.25062e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015988 | 0.015988 | 0.015988 | 0.0 | 80.21 Neigh | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 9.28 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001474 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8159 -415.12554 -415.12554 47.293836 77.585679 119.6971 -55.401265 -415.12554 0 8180 -415.13162 -415.13162 -53.726227 -20.093333 -3.1768125 -137.90854 -415.13162 0 Loop time of 0.053782 on 1 procs for 21 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125542356 -415.131624099 -415.131624099 Force two-norm initial, final = 0.271955 0.184115 Force max component initial, final = 0.144479 0.166476 Final line search alpha, max atom move = 4.65383e-07 7.7475e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035138 | 0.035138 | 0.035138 | 0.0 | 65.33 Neigh | 0.012743 | 0.012743 | 0.012743 | 0.0 | 23.69 Comm | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.10 Other | | 0.00377 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8180 -415.13964 -415.13964 -139.62291 -111.3452 -23.32539 -284.19815 -415.13964 0 8196 -415.14195 -415.14195 24.48691 45.678767 -38.369239 66.151203 -415.14195 0 Loop time of 0.0403481 on 1 procs for 16 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139637707 -415.141952617 -415.141952617 Force two-norm initial, final = 0.383804 0.145454 Force max component initial, final = 0.343045 0.0798663 Final line search alpha, max atom move = 4.77636e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028027 | 0.028027 | 0.028027 | 0.0 | 69.46 Neigh | 0.0079989 | 0.0079989 | 0.0079989 | 0.0 | 19.82 Comm | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002888 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8196 -415.14227 -415.14227 -14.353703 -7.0100947 -20.593575 -15.457441 -415.14227 0 8200 -415.14312 -415.14312 -124.31857 -147.62668 -105.37643 -119.95259 -415.14312 0 8218 -415.14449 -415.14449 28.125149 52.752517 12.344074 19.278856 -415.14449 0 Loop time of 0.040314 on 1 procs for 22 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142265799 -415.144487212 -415.144487212 Force two-norm initial, final = 0.1068 0.092849 Force max component initial, final = 0.0265701 0.0636494 Final line search alpha, max atom move = 9.25917e-07 5.89341e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030813 | 0.030813 | 0.030813 | 0.0 | 76.43 Neigh | 0.0050266 | 0.0050266 | 0.0050266 | 0.0 | 12.47 Comm | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 3.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.16 Other | | 0.003065 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8218 -415.13607 -415.13607 40.485805 44.115992 66.728871 10.612552 -415.13607 0 8219 -415.13607 -415.13607 40.485805 44.115992 66.728871 10.612552 -415.13607 0 Loop time of 0.0163949 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136073498 -415.136073498 -415.136073498 Force two-norm initial, final = 0.11338 0.11338 Force max component initial, final = 0.0805127 0.0805127 Final line search alpha, max atom move = 9.47601e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014313 | 0.014313 | 0.014313 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.00162 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8219 -415.11923 -415.11923 85.913457 50.241328 138.27347 69.225574 -415.11923 0 8220 -415.11923 -415.11923 85.913457 50.241328 138.27347 69.225574 -415.11923 0 Loop time of 0.018836 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119226095 -415.119226095 -415.119226095 Force two-norm initial, final = 0.20944 0.20944 Force max component initial, final = 0.166836 0.166836 Final line search alpha, max atom move = 2.2865e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016419 | 0.016419 | 0.016419 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001859 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8220 -415.09479 -415.09479 144.88849 50.524741 203.09349 181.04723 -415.09479 0 8222 -415.09479 -415.09479 69.595877 -13.604314 120.0747 102.31724 -415.09479 0 Loop time of 0.0221162 on 1 procs for 2 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.094787652 -415.094791915 -415.094791915 Force two-norm initial, final = 0.355567 0.226826 Force max component initial, final = 0.245045 0.144886 Final line search alpha, max atom move = 1.31645e-07 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017771 | 0.017771 | 0.017771 | 0.0 | 80.35 Neigh | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 7.76 Comm | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001897 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8222 -415.0642 -415.0642 145.84554 6.1244033 162.40415 269.00806 -415.0642 0 8250 -415.0684 -415.0684 61.504435 29.537504 84.262221 70.713579 -415.0684 0 Loop time of 0.05176 on 1 procs for 28 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.064196724 -415.068403544 -415.068403544 Force two-norm initial, final = 0.426675 0.139173 Force max component initial, final = 0.324609 0.101695 Final line search alpha, max atom move = 3.14723e-07 3.20057e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036686 | 0.036686 | 0.036686 | 0.0 | 70.88 Neigh | 0.009304 | 0.009304 | 0.009304 | 0.0 | 17.98 Comm | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003805 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8250 -415.0511 -415.0511 125.76883 61.425355 66.94373 248.93739 -415.0511 0 8291 -415.05111 -415.05111 41.674688 -11.91787 -7.8311606 144.7731 -415.05111 0 Loop time of 0.135413 on 1 procs for 41 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.051100467 -415.051113308 -415.051113308 Force two-norm initial, final = 0.323706 0.182599 Force max component initial, final = 0.300455 0.17474 Final line search alpha, max atom move = 2.18307e-07 3.8147e-08 Iterations, force evaluations = 41 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087437 | 0.087437 | 0.087437 | 0.0 | 64.57 Neigh | 0.033256 | 0.033256 | 0.033256 | 0.0 | 24.56 Comm | 0.0053124 | 0.0053124 | 0.0053124 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.09 Other | | 0.009289 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8291 -415.01645 -415.01645 142.25859 61.805698 -7.2996401 372.26971 -415.01645 0 8294 -415.01653 -415.01653 99.559867 97.428359 97.437271 103.81397 -415.01653 0 Loop time of 0.0210769 on 1 procs for 3 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.016452996 -415.01653021 -415.01653021 Force two-norm initial, final = 0.47649 0.250021 Force max component initial, final = 0.449362 0.125263 Final line search alpha, max atom move = 1.65676e-07 2.07532e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01629 | 0.01629 | 0.01629 | 0.0 | 77.29 Neigh | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 11.90 Comm | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001585 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8294 -414.98189 -414.98189 219.42625 223.23348 69.911301 365.13396 -414.98189 0 8295 -414.98189 -414.98189 219.42625 223.23348 69.911301 365.13396 -414.98189 0 Loop time of 0.019973 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.981886667 -414.981886667 -414.981886667 Force two-norm initial, final = 0.574595 0.574595 Force max component initial, final = 0.440783 0.440783 Final line search alpha, max atom move = 2.16359e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016973 | 0.016973 | 0.016973 | 0.0 | 84.98 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 3.55 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.0017 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8295 -414.9495 -414.9495 321.36055 331.9186 13.799318 618.36374 -414.9495 0 8298 -414.94956 -414.94956 187.54301 195.07531 -90.197602 457.75133 -414.94956 0 Loop time of 0.0264249 on 1 procs for 3 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.949495793 -414.949560921 -414.949560921 Force two-norm initial, final = 0.908108 0.692337 Force max component initial, final = 0.746477 0.552622 Final line search alpha, max atom move = 1.72573e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020667 | 0.020667 | 0.020667 | 0.0 | 78.21 Neigh | 0.0027106 | 0.0027106 | 0.0027106 | 0.0 | 10.26 Comm | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002113 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -414.92123 -414.92123 242.18528 232.07598 -170.3938 664.87366 -414.92123 0 8300 -414.92158 -414.92158 -94.950469 -97.492989 70.51867 -257.87709 -414.92158 0 8373 -414.9448 -414.9448 61.198338 79.311035 30.165758 74.118222 -414.9448 0 Loop time of 0.116164 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.921226481 -414.944795924 -414.944795924 Force two-norm initial, final = 0.959216 0.138934 Force max component initial, final = 0.802771 0.0958216 Final line search alpha, max atom move = 3.39145e-07 3.24975e-08 Iterations, force evaluations = 75 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078953 | 0.078953 | 0.078953 | 0.0 | 67.97 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 21.10 Comm | 0.0041165 | 0.0041165 | 0.0041165 | 0.0 | 3.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.08 Other | | 0.008477 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8373 -414.92713 -414.92713 77.087493 78.568418 -42.344769 195.03883 -414.92713 0 8378 -414.92718 -414.92718 41.511066 44.557576 29.757933 50.217687 -414.92718 0 Loop time of 0.0286188 on 1 procs for 5 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.927133851 -414.927177183 -414.927177183 Force two-norm initial, final = 0.264577 0.103017 Force max component initial, final = 0.235668 0.0606685 Final line search alpha, max atom move = 9.84238e-07 5.97122e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021895 | 0.021895 | 0.021895 | 0.0 | 76.50 Neigh | 0.0032847 | 0.0032847 | 0.0032847 | 0.0 | 11.48 Comm | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002468 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8378 -414.91489 -414.91489 36.386978 16.700961 -28.602194 121.06217 -414.91489 0 8383 -414.9149 -414.9149 13.250279 -3.0320409 -38.681664 81.464542 -414.9149 0 Loop time of 0.0309608 on 1 procs for 5 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914892406 -414.914900237 -414.914900237 Force two-norm initial, final = 0.167283 0.129892 Force max component initial, final = 0.14629 0.0984399 Final line search alpha, max atom move = 3.87515e-07 3.8147e-08 Iterations, force evaluations = 5 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022734 | 0.022734 | 0.022734 | 0.0 | 73.43 Neigh | 0.0047038 | 0.0047038 | 0.0047038 | 0.0 | 15.19 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.00246 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8383 -414.91005 -414.91005 9.54149 -17.925403 -68.44273 114.9926 -414.91005 0 8392 -414.91079 -414.91079 41.658804 38.696932 5.0723325 81.207148 -414.91079 0 Loop time of 0.0319321 on 1 procs for 9 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.910047576 -414.910793192 -414.910793192 Force two-norm initial, final = 0.180878 0.120015 Force max component initial, final = 0.138961 0.0981223 Final line search alpha, max atom move = 6.6506e-07 6.52572e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020243 | 0.020243 | 0.020243 | 0.0 | 63.39 Neigh | 0.0082026 | 0.0082026 | 0.0082026 | 0.0 | 25.69 Comm | 0.001292 | 0.001292 | 0.001292 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.002175 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8392 -414.91436 -414.91436 51.978614 59.659984 11.49561 84.780248 -414.91436 0 8400 -414.91436 -414.91436 47.250294 54.665691 7.538833 79.546358 -414.91436 0 8412 -414.91436 -414.91436 47.250203 54.665595 7.5387584 79.546257 -414.91436 0 Loop time of 0.0800128 on 1 procs for 20 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914357592 -414.914358209 -414.914358209 Force two-norm initial, final = 0.13599 0.127644 Force max component initial, final = 0.102455 0.0961301 Final line search alpha, max atom move = 3.96827e-07 3.8147e-08 Iterations, force evaluations = 20 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053855 | 0.053855 | 0.053855 | 0.0 | 67.31 Neigh | 0.017059 | 0.017059 | 0.017059 | 0.0 | 21.32 Comm | 0.0030098 | 0.0030098 | 0.0030098 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.09 Other | | 0.006 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8412 -414.92582 -414.92582 67.478047 103.33935 46.899285 52.195505 -414.92582 0 8413 -414.92582 -414.92582 67.478047 103.33935 46.899285 52.195505 -414.92582 0 Loop time of 0.018554 on 1 procs for 1 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.925816404 -414.925816404 -414.925816404 Force two-norm initial, final = 0.159949 0.159949 Force max component initial, final = 0.124884 0.124884 Final line search alpha, max atom move = 3.05459e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016219 | 0.016219 | 0.016219 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001741 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8413 -414.94342 -414.94342 78.90535 148.16472 109.36385 -20.812521 -414.94342 0 8414 -414.94342 -414.94342 78.90535 148.16472 109.36385 -20.812521 -414.94342 0 Loop time of 0.0161309 on 1 procs for 1 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.94341916 -414.94341916 -414.94341916 Force two-norm initial, final = 0.232795 0.232795 Force max component initial, final = 0.179055 0.179055 Final line search alpha, max atom move = 2.13046e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014212 | 0.014212 | 0.014212 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001442 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8414 -414.96462 -414.96462 59.785669 149.26862 180.96087 -150.87248 -414.96462 0 8428 -414.96548 -414.96548 29.782415 -8.0220626 -32.373093 129.7424 -414.96548 0 Loop time of 0.0386331 on 1 procs for 14 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.964623498 -414.965484251 -414.965484251 Force two-norm initial, final = 0.350219 0.163479 Force max component initial, final = 0.218688 0.156878 Final line search alpha, max atom move = 2.55401e-07 4.00667e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026931 | 0.026931 | 0.026931 | 0.0 | 69.71 Neigh | 0.0075114 | 0.0075114 | 0.0075114 | 0.0 | 19.44 Comm | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.00276 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8428 -414.98897 -414.98897 -31.444003 -73.229857 35.716399 -56.818552 -414.98897 0 8440 -414.9895 -414.9895 58.066643 60.164519 34.194395 79.841013 -414.9895 0 Loop time of 0.0351441 on 1 procs for 12 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.988972237 -414.989501357 -414.989501357 Force two-norm initial, final = 0.139624 0.13077 Force max component initial, final = 0.0884944 0.0964813 Final line search alpha, max atom move = 3.39534e-07 3.27587e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026893 | 0.026893 | 0.026893 | 0.0 | 76.52 Neigh | 0.0041077 | 0.0041077 | 0.0041077 | 0.0 | 11.69 Comm | 0.001194 | 0.001194 | 0.001194 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.12 Other | | 0.002906 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440 -415.01453 -415.01453 -44.721606 -67.143202 86.003675 -153.02529 -415.01453 0 8449 -415.0156 -415.0156 21.559347 23.144425 21.263491 20.270126 -415.0156 0 Loop time of 0.026021 on 1 procs for 9 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.014528154 -415.015602211 -415.015602211 Force two-norm initial, final = 0.242363 0.0588935 Force max component initial, final = 0.184894 0.0279636 Final line search alpha, max atom move = 1.90227e-06 5.31944e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019451 | 0.019451 | 0.019451 | 0.0 | 74.75 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 14.37 Comm | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001876 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8449 -415.04245 -415.04245 -100.81746 -116.88988 48.956779 -234.51927 -415.04245 0 8459 -415.04404 -415.04404 23.252811 20.474368 16.790386 32.493679 -415.04404 0 Loop time of 0.0263329 on 1 procs for 10 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.042447847 -415.044037284 -415.044037284 Force two-norm initial, final = 0.335542 0.0714732 Force max component initial, final = 0.28332 0.0392596 Final line search alpha, max atom move = 2.21855e-06 8.70996e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019335 | 0.019335 | 0.019335 | 0.0 | 73.43 Neigh | 0.0042787 | 0.0042787 | 0.0042787 | 0.0 | 16.25 Comm | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.001827 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8459 -415.07174 -415.07174 -87.681311 -67.48778 16.727345 -212.2835 -415.07174 0 8464 -415.07205 -415.07205 21.91851 11.579464 -48.789498 102.96556 -415.07205 0 Loop time of 0.024591 on 1 procs for 5 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.071742196 -415.072054223 -415.072054223 Force two-norm initial, final = 0.284407 0.164212 Force max component initial, final = 0.256398 0.124397 Final line search alpha, max atom move = 3.06654e-07 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019334 | 0.019334 | 0.019334 | 0.0 | 78.62 Neigh | 0.0025277 | 0.0025277 | 0.0025277 | 0.0 | 10.28 Comm | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001941 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8464 -415.09598 -415.09598 -68.193642 -24.545476 -73.216409 -106.81904 -415.09598 0 8472 -415.09963 -415.09963 6.2653263 -23.369622 21.85637 20.309232 -415.09963 0 Loop time of 0.0256379 on 1 procs for 8 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.095976483 -415.099633046 -415.099633046 Force two-norm initial, final = 0.220304 0.102025 Force max component initial, final = 0.128997 0.0291506 Final line search alpha, max atom move = 6.7605e-07 1.97072e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02017 | 0.02017 | 0.02017 | 0.0 | 78.67 Neigh | 0.0029058 | 0.0029058 | 0.0029058 | 0.0 | 11.33 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001764 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8472 -415.12007 -415.12007 -84.058202 -49.537649 -27.503173 -175.13378 -415.12007 0 8484 -415.12281 -415.12281 76.254853 -21.511635 85.83613 164.44006 -415.12281 0 Loop time of 0.04198 on 1 procs for 12 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120072565 -415.122809296 -415.122809296 Force two-norm initial, final = 0.240808 0.235252 Force max component initial, final = 0.211456 0.198579 Final line search alpha, max atom move = 1.921e-07 3.8147e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028039 | 0.028039 | 0.028039 | 0.0 | 66.79 Neigh | 0.009562 | 0.009562 | 0.009562 | 0.0 | 22.78 Comm | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002852 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8484 -415.1373 -415.1373 -20.618027 -75.274948 28.409733 -14.988868 -415.1373 0 8486 -415.13733 -415.13733 65.044132 62.653187 67.987568 64.49164 -415.13733 0 Loop time of 0.0195091 on 1 procs for 2 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137303271 -415.1373346 -415.1373346 Force two-norm initial, final = 0.133584 0.162679 Force max component initial, final = 0.0908598 0.0820498 Final line search alpha, max atom move = 2.98026e-07 2.4453e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01723 | 0.01723 | 0.01723 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001755 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8486 -415.14366 -415.14366 -7.9950832 8.8825973 28.061177 -60.929024 -415.14366 0 8491 -415.14376 -415.14376 54.744599 81.715376 106.64333 -24.124912 -415.14376 0 Loop time of 0.034266 on 1 procs for 5 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143658611 -415.143758763 -415.143758763 Force two-norm initial, final = 0.139726 0.19708 Force max component initial, final = 0.0735352 0.128704 Final line search alpha, max atom move = 2.21822e-07 2.85495e-08 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026232 | 0.026232 | 0.026232 | 0.0 | 76.55 Neigh | 0.004128 | 0.004128 | 0.004128 | 0.0 | 12.05 Comm | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002785 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8491 -415.14187 -415.14187 32.841355 69.05561 102.45013 -72.981675 -415.14187 0 8500 -415.14302 -415.14302 -241.23931 -257.07679 -227.03221 -239.60894 -415.14302 0 8510 -415.14383 -415.14383 60.529407 51.932944 84.858833 44.796445 -415.14383 0 Loop time of 0.04776 on 1 procs for 19 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141868129 -415.143829455 -415.143829455 Force two-norm initial, final = 0.205329 0.152699 Force max component initial, final = 0.123636 0.102392 Final line search alpha, max atom move = 4.58407e-07 4.69372e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033026 | 0.033026 | 0.033026 | 0.0 | 69.15 Neigh | 0.0095673 | 0.0095673 | 0.0095673 | 0.0 | 20.03 Comm | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 3.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003437 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -415.1334 -415.1334 87.899211 79.862005 117.90841 65.927216 -415.1334 0 8519 -415.13383 -415.13383 26.650605 11.182566 15.31761 53.451637 -415.13383 0 Loop time of 0.0405071 on 1 procs for 9 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13339521 -415.133826297 -415.133826297 Force two-norm initial, final = 0.200404 0.0791743 Force max component initial, final = 0.142278 0.0645092 Final line search alpha, max atom move = 1.03051e-06 6.64772e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030905 | 0.030905 | 0.030905 | 0.0 | 76.30 Neigh | 0.0048983 | 0.0048983 | 0.0048983 | 0.0 | 12.09 Comm | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.12 Other | | 0.003344 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8519 -415.11493 -415.11493 80.54667 39.422404 67.908871 134.30874 -415.11493 0 8520 -415.11493 -415.11493 80.54667 39.422404 67.908871 134.30874 -415.11493 0 Loop time of 0.0179999 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114931788 -415.114931788 -415.114931788 Force two-norm initial, final = 0.201159 0.201159 Force max component initial, final = 0.16208 0.16208 Final line search alpha, max atom move = 2.35359e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015033 | 0.015033 | 0.015033 | 0.0 | 83.52 Neigh | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 5.02 Comm | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001451 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8520 -415.0882 -415.0882 135.78379 33.421991 117.86805 256.06133 -415.0882 0 8522 -415.08822 -415.08822 46.827754 -39.841731 31.744895 148.5801 -415.08822 0 Loop time of 0.0264761 on 1 procs for 2 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088197469 -415.088215502 -415.088215502 Force two-norm initial, final = 0.367147 0.231007 Force max component initial, final = 0.309007 0.17931 Final line search alpha, max atom move = 2.12743e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021002 | 0.021002 | 0.021002 | 0.0 | 79.32 Neigh | 0.002218 | 0.002218 | 0.002218 | 0.0 | 8.38 Comm | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.0024 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8522 -415.05458 -415.05458 104.73081 -62.319034 65.564536 310.94693 -415.05458 0 8525 -415.05472 -415.05472 116.76622 123.47031 121.28228 105.54608 -415.05472 0 Loop time of 0.021291 on 1 procs for 3 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.054581075 -415.054717505 -415.054717505 Force two-norm initial, final = 0.443223 0.319795 Force max component initial, final = 0.375287 0.149067 Final line search alpha, max atom move = 7.61463e-08 1.13509e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017203 | 0.017203 | 0.017203 | 0.0 | 80.80 Neigh | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 8.44 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001637 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8525 -415.01633 -415.01633 198.42277 141.30672 132.52919 321.4324 -415.01633 0 8526 -415.01633 -415.01633 198.42277 141.30672 132.52919 321.4324 -415.01633 0 Loop time of 0.0223188 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.016327974 -415.016327974 -415.016327974 Force two-norm initial, final = 0.54295 0.54295 Force max component initial, final = 0.38794 0.38794 Final line search alpha, max atom move = 2.45831e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018591 | 0.018591 | 0.018591 | 0.0 | 83.30 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 4.95 Comm | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001937 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8526 -414.97615 -414.97615 313.16574 231.39535 119.91812 588.18376 -414.97615 0 8536 -414.98994 -414.98994 118.33377 127.14018 183.46759 44.393526 -414.98994 0 Loop time of 0.0333791 on 1 procs for 10 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.976154605 -414.989936622 -414.989936622 Force two-norm initial, final = 0.876193 0.31272 Force max component initial, final = 0.709884 0.221614 Final line search alpha, max atom move = 8.60661e-08 1.90735e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024092 | 0.024092 | 0.024092 | 0.0 | 72.18 Neigh | 0.0057228 | 0.0057228 | 0.0057228 | 0.0 | 17.14 Comm | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002406 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8536 -414.95865 -414.95865 235.36402 261.50124 141.46484 303.12598 -414.95865 0 8537 -414.95865 -414.95865 235.36402 261.50124 141.46484 303.12598 -414.95865 0 Loop time of 0.01614 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958654575 -414.958654575 -414.958654575 Force two-norm initial, final = 0.540989 0.540989 Force max component initial, final = 0.366017 0.366017 Final line search alpha, max atom move = 2.60555e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013679 | 0.013679 | 0.013679 | 0.0 | 84.75 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 4.88 Comm | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001196 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8537 -414.93018 -414.93018 320.44044 349.4174 78.347235 533.55668 -414.93018 0 8539 -414.93018 -414.93018 316.36071 345.19388 74.926512 528.96174 -414.93018 0 Loop time of 0.025671 on 1 procs for 2 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.930179843 -414.930182931 -414.930182931 Force two-norm initial, final = 0.807528 0.799969 Force max component initial, final = 0.644256 0.638709 Final line search alpha, max atom move = 1.49313e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020432 | 0.020432 | 0.020432 | 0.0 | 79.59 Neigh | 0.0022304 | 0.0022304 | 0.0022304 | 0.0 | 8.69 Comm | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002204 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8539 -414.90589 -414.90589 354.53839 359.80691 -1.3117566 705.12001 -414.90589 0 8540 -414.90589 -414.90589 354.53839 359.80691 -1.3117566 705.12001 -414.90589 0 Loop time of 0.0215089 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.905890737 -414.905890737 -414.905890737 Force two-norm initial, final = 0.992785 0.992785 Force max component initial, final = 0.851419 0.851419 Final line search alpha, max atom move = 1.1201e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018009 | 0.018009 | 0.018009 | 0.0 | 83.73 Neigh | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 4.99 Comm | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001784 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8540 -414.88761 -414.88761 359.66751 325.24187 -74.295089 828.05577 -414.88761 0 8541 -414.88761 -414.88761 359.66751 325.24187 -74.295089 828.05577 -414.88761 0 Loop time of 0.0235369 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887610252 -414.887610252 -414.887610252 Force two-norm initial, final = 1.11813 1.11813 Force max component initial, final = 0.999862 0.999862 Final line search alpha, max atom move = 9.53806e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019907 | 0.019907 | 0.019907 | 0.0 | 84.58 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 3.25 Comm | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002171 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8541 -414.87717 -414.87717 360.30478 289.91715 -125.08871 916.08589 -414.87717 0 8576 -414.89971 -414.89971 24.639309 -82.56597 101.06591 55.417989 -414.89971 0 Loop time of 0.079859 on 1 procs for 35 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.877167067 -414.899707538 -414.899707538 Force two-norm initial, final = 1.21129 0.185229 Force max component initial, final = 1.10616 0.122269 Final line search alpha, max atom move = 3.11992e-07 3.8147e-08 Iterations, force evaluations = 35 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050669 | 0.050669 | 0.050669 | 0.0 | 63.45 Neigh | 0.020279 | 0.020279 | 0.020279 | 0.0 | 25.39 Comm | 0.0030251 | 0.0030251 | 0.0030251 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.10 Other | | 0.005809 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 39 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8576 -414.89919 -414.89919 28.904781 -77.36795 92.17464 71.907652 -414.89919 0 8578 -414.8992 -414.8992 15.572799 -79.105721 70.853034 54.971084 -414.8992 0 Loop time of 0.016223 on 1 procs for 2 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899191101 -414.899196538 -414.899196538 Force two-norm initial, final = 0.184364 0.161768 Force max component initial, final = 0.111406 0.0956138 Final line search alpha, max atom move = 3.98969e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013774 | 0.013774 | 0.013774 | 0.0 | 84.90 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.48 Comm | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001235 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8578 -414.9071 -414.9071 27.87302 -44.043464 90.903918 36.758605 -414.9071 0 8579 -414.9071 -414.9071 27.87302 -44.043464 90.903918 36.758605 -414.9071 0 Loop time of 0.016696 on 1 procs for 1 steps with 116 atoms 119.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.907101019 -414.907101019 -414.907101019 Force two-norm initial, final = 0.14675 0.14675 Force max component initial, final = 0.109872 0.109872 Final line search alpha, max atom move = 3.47193e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014617 | 0.014617 | 0.014617 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001595 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8579 -414.92221 -414.92221 37.551587 0.86014986 135.18131 -23.386702 -414.92221 0 8580 -414.92221 -414.92221 37.551587 0.86014986 135.18131 -23.386702 -414.92221 0 Loop time of 0.0186522 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.922209474 -414.922209474 -414.922209474 Force two-norm initial, final = 0.17589 0.17589 Force max component initial, final = 0.163389 0.163389 Final line search alpha, max atom move = 2.33473e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016321 | 0.016321 | 0.016321 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001774 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8580 -414.94225 -414.94225 23.939406 18.050341 193.40273 -139.63486 -414.94225 0 8597 -414.94317 -414.94317 78.520318 59.489039 75.334464 100.73745 -414.94317 0 Loop time of 0.0434108 on 1 procs for 17 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.942248296 -414.943168285 -414.943168285 Force two-norm initial, final = 0.294983 0.171198 Force max component initial, final = 0.233759 0.12179 Final line search alpha, max atom move = 2.0549e-07 2.50266e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030851 | 0.030851 | 0.030851 | 0.0 | 71.07 Neigh | 0.0074384 | 0.0074384 | 0.0074384 | 0.0 | 17.13 Comm | 0.001534 | 0.001534 | 0.001534 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003547 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8597 -414.96598 -414.96598 26.831191 18.304737 136.30573 -74.116893 -414.96598 0 8600 -414.96603 -414.96603 41.249641 42.246019 38.855024 42.647881 -414.96603 0 8622 -414.96663 -414.96663 30.266623 24.665872 -6.0143295 72.148328 -414.96663 0 Loop time of 0.0517912 on 1 procs for 25 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.965983383 -414.9666313 -414.9666313 Force two-norm initial, final = 0.197625 0.0936635 Force max component initial, final = 0.164728 0.0872119 Final line search alpha, max atom move = 7.9561e-07 6.93867e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033889 | 0.033889 | 0.033889 | 0.0 | 65.43 Neigh | 0.012425 | 0.012425 | 0.012425 | 0.0 | 23.99 Comm | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 3.86 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003411 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8622 -414.99129 -414.99129 -63.31067 -82.551349 46.515717 -153.89638 -414.99129 0 8636 -414.99205 -414.99205 82.006848 68.789207 46.074129 131.15721 -414.99205 0 Loop time of 0.0378201 on 1 procs for 14 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.991288582 -414.99204703 -414.99204703 Force two-norm initial, final = 0.231334 0.188753 Force max component initial, final = 0.185977 0.158513 Final line search alpha, max atom move = 1.73708e-07 2.75349e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026134 | 0.026134 | 0.026134 | 0.0 | 69.10 Neigh | 0.0077307 | 0.0077307 | 0.0077307 | 0.0 | 20.44 Comm | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002572 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8636 -415.0187 -415.0187 -40.030791 -74.207098 81.712651 -127.59793 -415.0187 0 8639 -415.01883 -415.01883 52.581293 45.452642 74.577438 37.713798 -415.01883 0 Loop time of 0.0263209 on 1 procs for 3 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.018701131 -415.01883262 -415.01883262 Force two-norm initial, final = 0.225346 0.149658 Force max component initial, final = 0.154159 0.0900763 Final line search alpha, max atom move = 4.23496e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022023 | 0.022023 | 0.022023 | 0.0 | 83.67 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 4.11 Comm | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.12 Other | | 0.002405 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8639 -415.0455 -415.0455 -65.944432 -73.533353 90.176443 -214.47639 -415.0455 0 8652 -415.05039 -415.05039 95.781955 151.24577 34.318267 101.78183 -415.05039 0 Loop time of 0.037379 on 1 procs for 13 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045501342 -415.050389483 -415.050389483 Force two-norm initial, final = 0.34502 0.232276 Force max component initial, final = 0.259088 0.182686 Final line search alpha, max atom move = 1.63562e-07 2.98805e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028785 | 0.028785 | 0.028785 | 0.0 | 77.01 Neigh | 0.0042546 | 0.0042546 | 0.0042546 | 0.0 | 11.38 Comm | 0.001188 | 0.001188 | 0.001188 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.003115 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8652 -415.07807 -415.07807 -0.48562408 105.72192 24.796886 -131.97568 -415.07807 0 8663 -415.08055 -415.08055 38.45387 12.429691 49.050761 53.881156 -415.08055 0 Loop time of 0.0387709 on 1 procs for 11 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078068474 -415.080549373 -415.080549373 Force two-norm initial, final = 0.243641 0.103623 Force max component initial, final = 0.159374 0.0650809 Final line search alpha, max atom move = 8.29484e-07 5.39836e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027104 | 0.027104 | 0.027104 | 0.0 | 69.91 Neigh | 0.0072072 | 0.0072072 | 0.0072072 | 0.0 | 18.59 Comm | 0.00141 | 0.00141 | 0.00141 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.003018 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8663 -415.10473 -415.10473 -47.373911 -1.1123278 15.54137 -156.55077 -415.10473 0 8670 -415.10613 -415.10613 68.672029 73.367018 79.366264 53.282807 -415.10613 0 Loop time of 0.025373 on 1 procs for 7 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.104729975 -415.10613442 -415.10613442 Force two-norm initial, final = 0.219192 0.157823 Force max component initial, final = 0.189029 0.0958107 Final line search alpha, max atom move = 3.94152e-07 3.77639e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019343 | 0.019343 | 0.019343 | 0.0 | 76.24 Neigh | 0.0031712 | 0.0031712 | 0.0031712 | 0.0 | 12.50 Comm | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670 -415.12425 -415.12425 -24.401313 33.484009 30.322404 -137.01035 -415.12425 0 8672 -415.12431 -415.12431 67.458149 71.86399 71.469126 59.04133 -415.12431 0 Loop time of 0.0169451 on 1 procs for 2 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12425018 -415.124313953 -415.124313953 Force two-norm initial, final = 0.201277 0.173864 Force max component initial, final = 0.165402 0.08674 Final line search alpha, max atom move = 3.41029e-07 2.95809e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014104 | 0.014104 | 0.014104 | 0.0 | 83.23 Neigh | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 5.92 Comm | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001324 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8672 -415.13477 -415.13477 -21.517633 3.6739995 25.601462 -93.828361 -415.13477 0 8700 -415.14048 -415.14048 -38.925035 -53.82604 -101.86719 38.918129 -415.14048 0 8705 -415.14091 -415.14091 -0.20118992 11.508681 -24.084483 11.972232 -415.14091 0 Loop time of 0.0659549 on 1 procs for 33 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134773687 -415.140905981 -415.140905981 Force two-norm initial, final = 0.183954 0.0495103 Force max component initial, final = 0.113258 0.0290648 Final line search alpha, max atom move = 2.62496e-06 7.62939e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04094 | 0.04094 | 0.04094 | 0.0 | 62.07 Neigh | 0.018005 | 0.018005 | 0.018005 | 0.0 | 27.30 Comm | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 3.90 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.07 Other | | 0.004368 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8705 -415.1453 -415.1453 -63.390023 -42.534209 -45.081198 -102.55466 -415.1453 0 8713 -415.14574 -415.14574 81.192903 24.86579 67.61207 151.10085 -415.14574 0 Loop time of 0.0331931 on 1 procs for 8 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145299977 -415.145735965 -415.145735965 Force two-norm initial, final = 0.151126 0.209532 Force max component initial, final = 0.12377 0.182372 Final line search alpha, max atom move = 2.09172e-07 3.8147e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02455 | 0.02455 | 0.02455 | 0.0 | 73.96 Neigh | 0.0048246 | 0.0048246 | 0.0048246 | 0.0 | 14.54 Comm | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002602 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8713 -415.14131 -415.14131 71.948545 17.075752 86.361184 112.4087 -415.14131 0 8714 -415.14131 -415.14131 71.948545 17.075752 86.361184 112.4087 -415.14131 0 Loop time of 0.0162301 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141314223 -415.141314223 -415.141314223 Force two-norm initial, final = 0.181729 0.181729 Force max component initial, final = 0.135632 0.135632 Final line search alpha, max atom move = 2.81253e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013722 | 0.013722 | 0.013722 | 0.0 | 84.55 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 4.39 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001315 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8714 -415.12803 -415.12803 108.21345 39.151472 137.08565 148.40322 -415.12803 0 8716 -415.12803 -415.12803 93.927488 26.951378 121.91356 132.91753 -415.12803 0 Loop time of 0.0185452 on 1 procs for 2 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128026634 -415.128029771 -415.128029771 Force two-norm initial, final = 0.259313 0.232392 Force max component initial, final = 0.179063 0.16038 Final line search alpha, max atom move = 1.18927e-07 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01511 | 0.01511 | 0.01511 | 0.0 | 81.48 Neigh | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 7.62 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001445 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8716 -415.10646 -415.10646 148.12473 38.15992 182.63525 223.57901 -415.10646 0 8737 -415.10795 -415.10795 14.209691 18.722396 10.542555 13.364122 -415.10795 0 Loop time of 0.0481529 on 1 procs for 21 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106455415 -415.107954296 -415.107954296 Force two-norm initial, final = 0.370864 0.0462065 Force max component initial, final = 0.269775 0.0225992 Final line search alpha, max atom move = 2.90333e-06 6.56129e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033206 | 0.033206 | 0.033206 | 0.0 | 68.96 Neigh | 0.0095255 | 0.0095255 | 0.0095255 | 0.0 | 19.78 Comm | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003642 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8737 -415.08033 -415.08033 70.322187 7.7470322 58.793436 144.42609 -415.08033 0 8738 -415.08033 -415.08033 70.322187 7.7470322 58.793436 144.42609 -415.08033 0 Loop time of 0.0173769 on 1 procs for 1 steps with 116 atoms 115.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080325277 -415.080325277 -415.080325277 Force two-norm initial, final = 0.200413 0.200413 Force max component initial, final = 0.174305 0.174305 Final line search alpha, max atom move = 2.18852e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014362 | 0.014362 | 0.014362 | 0.0 | 82.65 Neigh | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 6.06 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001434 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8738 -415.04692 -415.04692 141.27201 14.540121 85.448293 323.82761 -415.04692 0 8741 -415.04698 -415.04698 48.226572 86.167484 67.391078 -8.8788466 -415.04698 0 Loop time of 0.0231581 on 1 procs for 3 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046922806 -415.046980334 -415.046980334 Force two-norm initial, final = 0.430257 0.196064 Force max component initial, final = 0.390821 0.104037 Final line search alpha, max atom move = 2.43954e-07 2.53802e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017621 | 0.017621 | 0.017621 | 0.0 | 76.09 Neigh | 0.0029683 | 0.0029683 | 0.0029683 | 0.0 | 12.82 Comm | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.001789 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8741 -415.02789 -415.02789 100.62455 106.88211 28.738843 166.2527 -415.02789 0 8742 -415.02789 -415.02789 100.62455 106.88211 28.738843 166.2527 -415.02789 0 Loop time of 0.017607 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.027893531 -415.027893531 -415.027893531 Force two-norm initial, final = 0.308392 0.308392 Force max component initial, final = 0.200675 0.200675 Final line search alpha, max atom move = 9.50466e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014906 | 0.014906 | 0.014906 | 0.0 | 84.66 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.99 Comm | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001456 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8742 -414.98713 -414.98713 197.91198 157.75233 23.171786 412.81182 -414.98713 0 8743 -414.98713 -414.98713 197.91198 157.75233 23.171786 412.81182 -414.98713 0 Loop time of 0.0182691 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.987128883 -414.987128883 -414.987128883 Force two-norm initial, final = 0.610308 0.610308 Force max component initial, final = 0.498284 0.498284 Final line search alpha, max atom move = 1.91392e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015194 | 0.015194 | 0.015194 | 0.0 | 83.17 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 5.92 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001426 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8743 -414.94654 -414.94654 323.45518 273.81547 -2.0666238 698.6167 -414.94654 0 8761 -414.96521 -414.96521 27.14583 -62.615908 86.227726 57.825673 -414.96521 0 Loop time of 0.045778 on 1 procs for 18 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.946544201 -414.965206672 -414.965206672 Force two-norm initial, final = 0.992749 0.172527 Force max component initial, final = 0.843264 0.104222 Final line search alpha, max atom move = 3.4373e-07 3.58244e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030784 | 0.030784 | 0.030784 | 0.0 | 67.25 Neigh | 0.0099235 | 0.0099235 | 0.0099235 | 0.0 | 21.68 Comm | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.00333 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8761 -414.93682 -414.93682 137.74977 61.824871 40.497451 310.92699 -414.93682 0 8762 -414.93682 -414.93682 137.74977 61.824871 40.497451 310.92699 -414.93682 0 Loop time of 0.0152569 on 1 procs for 1 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.936820531 -414.936820531 -414.936820531 Force two-norm initial, final = 0.402532 0.402532 Force max component initial, final = 0.375583 0.375583 Final line search alpha, max atom move = 5.07837e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012731 | 0.012731 | 0.012731 | 0.0 | 83.44 Neigh | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 5.93 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001161 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8762 -414.91165 -414.91165 209.77218 125.93573 -16.874277 520.25508 -414.91165 0 8785 -414.91947 -414.91947 37.787003 64.513776 -4.7080433 53.555278 -414.91947 0 Loop time of 0.0604248 on 1 procs for 23 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.911650881 -414.919468132 -414.919468132 Force two-norm initial, final = 0.667917 0.129439 Force max component initial, final = 0.62844 0.0779796 Final line search alpha, max atom move = 4.89192e-07 3.8147e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038164 | 0.038164 | 0.038164 | 0.0 | 63.16 Neigh | 0.015573 | 0.015573 | 0.015573 | 0.0 | 25.77 Comm | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.10 Other | | 0.004358 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8785 -414.90159 -414.90159 75.335919 82.168954 -52.566414 196.40522 -414.90159 0 8800 -414.90348 -414.90348 50.670261 61.324521 36.441109 54.245155 -414.90348 0 8820 -414.90543 -414.90543 48.848996 58.336981 24.729692 63.480314 -414.90543 0 Loop time of 0.0587611 on 1 procs for 35 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.901590432 -414.90542885 -414.90542885 Force two-norm initial, final = 0.279005 0.151598 Force max component initial, final = 0.23737 0.0767002 Final line search alpha, max atom move = 4.97352e-07 3.8147e-08 Iterations, force evaluations = 35 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041861 | 0.041861 | 0.041861 | 0.0 | 71.24 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 17.97 Comm | 0.001996 | 0.001996 | 0.001996 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.004283 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8820 -414.89408 -414.89408 66.827352 57.789251 -4.5674188 147.26022 -414.89408 0 8821 -414.89408 -414.89408 66.827352 57.789251 -4.5674188 147.26022 -414.89408 0 Loop time of 0.015738 on 1 procs for 1 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.894080512 -414.894080512 -414.894080512 Force two-norm initial, final = 0.217769 0.217769 Force max component initial, final = 0.178016 0.178016 Final line search alpha, max atom move = 2.1429e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013246 | 0.013246 | 0.013246 | 0.0 | 84.17 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.44 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001316 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -414.88979 -414.88979 72.567357 57.692707 -18.595587 178.60495 -414.88979 0 8822 -414.88979 -414.88979 72.567357 57.692707 -18.595587 178.60495 -414.88979 0 Loop time of 0.0142262 on 1 procs for 1 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.889788589 -414.889788589 -414.889788589 Force two-norm initial, final = 0.251036 0.251036 Force max component initial, final = 0.215907 0.215907 Final line search alpha, max atom move = 1.76683e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011967 | 0.011967 | 0.011967 | 0.0 | 84.12 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 4.94 Comm | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001132 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8822 -414.8936 -414.8936 74.684064 75.462706 -15.052375 163.64186 -414.8936 0 8823 -414.8936 -414.8936 74.684064 75.462706 -15.052375 163.64186 -414.8936 0 Loop time of 0.015764 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.893603869 -414.893603869 -414.893603869 Force two-norm initial, final = 0.2422 0.2422 Force max component initial, final = 0.197819 0.197819 Final line search alpha, max atom move = 1.92838e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012955 | 0.012955 | 0.012955 | 0.0 | 82.18 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 6.83 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001228 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8823 -414.90502 -414.90502 70.552182 104.78808 5.4181164 101.45035 -414.90502 0 8824 -414.90502 -414.90502 70.552182 104.78808 5.4181164 101.45035 -414.90502 0 Loop time of 0.017602 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.905024937 -414.905024937 -414.905024937 Force two-norm initial, final = 0.204458 0.204458 Force max component initial, final = 0.126673 0.126673 Final line search alpha, max atom move = 1.50572e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01457 | 0.01457 | 0.01457 | 0.0 | 82.77 Neigh | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 6.23 Comm | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001381 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8824 -414.9221 -414.9221 47.739237 119.00718 39.300696 -15.090162 -414.9221 0 8825 -414.9221 -414.9221 47.739237 119.00718 39.300696 -15.090162 -414.9221 0 Loop time of 0.015161 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.922096477 -414.922096477 -414.922096477 Force two-norm initial, final = 0.188565 0.188565 Force max component initial, final = 0.143862 0.143862 Final line search alpha, max atom move = 2.65164e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013442 | 0.013442 | 0.013442 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.13 Other | | 0.001264 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8825 -414.94237 -414.94237 -6.3007408 88.601228 80.023205 -187.52666 -414.94237 0 8841 -414.944 -414.944 10.52797 17.221586 -2.744595 17.106919 -414.944 0 Loop time of 0.038918 on 1 procs for 16 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.942366517 -414.94399883 -414.94399883 Force two-norm initial, final = 0.30277 0.0427064 Force max component initial, final = 0.226692 0.0208131 Final line search alpha, max atom move = 3.75793e-06 7.82143e-08 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026714 | 0.026714 | 0.026714 | 0.0 | 68.64 Neigh | 0.0081291 | 0.0081291 | 0.0081291 | 0.0 | 20.89 Comm | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.00263 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8841 -414.96704 -414.96704 -77.688626 -70.420625 41.039773 -203.68503 -414.96704 0 8859 -414.96798 -414.96798 10.710526 9.7887772 25.604596 -3.261795 -414.96798 0 Loop time of 0.0396659 on 1 procs for 18 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967044721 -414.967982751 -414.967982751 Force two-norm initial, final = 0.276375 0.0453855 Force max component initial, final = 0.246197 0.0309386 Final line search alpha, max atom move = 5.46897e-06 1.69202e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028035 | 0.028035 | 0.028035 | 0.0 | 70.68 Neigh | 0.0074096 | 0.0074096 | 0.0074096 | 0.0 | 18.68 Comm | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.002743 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8859 -414.99332 -414.99332 -108.55118 -126.871 61.909017 -260.69155 -414.99332 0 8869 -414.99438 -414.99438 25.066379 23.049211 10.267002 41.882924 -414.99438 0 Loop time of 0.034471 on 1 procs for 10 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.993317641 -414.994382824 -414.994382824 Force two-norm initial, final = 0.37303 0.0819162 Force max component initial, final = 0.315045 0.0506241 Final line search alpha, max atom move = 1.54414e-06 7.81707e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024206 | 0.024206 | 0.024206 | 0.0 | 70.22 Neigh | 0.0064087 | 0.0064087 | 0.0064087 | 0.0 | 18.59 Comm | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002566 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8869 -415.02165 -415.02165 -102.11631 -112.92298 32.86129 -226.28725 -415.02165 0 8884 -415.02513 -415.02513 22.789946 19.957665 16.969322 31.442852 -415.02513 0 Loop time of 0.0389781 on 1 procs for 15 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.02164591 -415.025127932 -415.025127932 Force two-norm initial, final = 0.337824 0.0691375 Force max component initial, final = 0.273406 0.0379937 Final line search alpha, max atom move = 2.22054e-06 8.43667e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02688 | 0.02688 | 0.02688 | 0.0 | 68.96 Neigh | 0.0079167 | 0.0079167 | 0.0079167 | 0.0 | 20.31 Comm | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002746 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8884 -415.05449 -415.05449 -84.376599 -51.192035 20.974167 -222.91193 -415.05449 0 8892 -415.05649 -415.05649 7.08275 -8.4848421 21.584408 8.1486843 -415.05649 0 Loop time of 0.0295432 on 1 procs for 8 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05449044 -415.056488901 -415.056488901 Force two-norm initial, final = 0.303016 0.0790235 Force max component initial, final = 0.269254 0.0260641 Final line search alpha, max atom move = 1.90735e-06 4.97132e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022121 | 0.022121 | 0.022121 | 0.0 | 74.88 Neigh | 0.0041449 | 0.0041449 | 0.0041449 | 0.0 | 14.03 Comm | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002246 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8892 -415.08402 -415.08402 -77.338499 -19.687257 4.7325588 -217.0608 -415.08402 0 8900 -415.08658 -415.08658 72.8111 68.683817 71.446911 78.302572 -415.08658 0 8921 -415.08849 -415.08849 9.7846552 33.40221 -46.898936 42.850691 -415.08849 0 Loop time of 0.0732369 on 1 procs for 29 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084023187 -415.088490471 -415.088490471 Force two-norm initial, final = 0.283512 0.0899062 Force max component initial, final = 0.262137 0.0566129 Final line search alpha, max atom move = 1.33914e-06 7.58127e-08 Iterations, force evaluations = 29 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045825 | 0.045825 | 0.045825 | 0.0 | 62.57 Neigh | 0.01936 | 0.01936 | 0.01936 | 0.0 | 26.43 Comm | 0.0027823 | 0.0027823 | 0.0027823 | 0.0 | 3.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.07 Other | | 0.005204 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8921 -415.11255 -415.11255 -80.739751 17.68025 -84.794083 -175.10542 -415.11255 0 8935 -415.1133 -415.1133 25.472993 7.1144765 33.883539 35.420962 -415.1133 0 Loop time of 0.037159 on 1 procs for 14 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.112545336 -415.113295408 -415.113295408 Force two-norm initial, final = 0.248351 0.0653286 Force max component initial, final = 0.211416 0.0427697 Final line search alpha, max atom move = 1.74577e-06 7.46662e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025823 | 0.025823 | 0.025823 | 0.0 | 69.49 Neigh | 0.0072963 | 0.0072963 | 0.0072963 | 0.0 | 19.64 Comm | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002707 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8935 -415.13046 -415.13046 -76.961154 -55.18771 -11.980239 -163.71551 -415.13046 0 8942 -415.13133 -415.13133 135.63545 129.61656 85.029662 192.26012 -415.13133 0 Loop time of 0.0311031 on 1 procs for 7 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130455548 -415.131325593 -415.131325593 Force two-norm initial, final = 0.222608 0.301011 Force max component initial, final = 0.197631 0.232101 Final line search alpha, max atom move = 1.21935e-07 2.83014e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021224 | 0.021224 | 0.021224 | 0.0 | 68.24 Neigh | 0.0064821 | 0.0064821 | 0.0064821 | 0.0 | 20.84 Comm | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.002202 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8942 -415.14122 -415.14122 44.195963 47.698295 52.054363 32.835231 -415.14122 0 8943 -415.14122 -415.14122 44.195963 47.698295 52.054363 32.835231 -415.14122 0 Loop time of 0.0142701 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141216651 -415.141216651 -415.141216651 Force two-norm initial, final = 0.11545 0.11545 Force max component initial, final = 0.0628178 0.0628178 Final line search alpha, max atom move = 6.07264e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012764 | 0.012764 | 0.012764 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.13 Other | | 0.001119 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8943 -415.14268 -415.14268 -1.5510125 -3.7980585 52.572227 -53.427206 -415.14268 0 8950 -415.14419 -415.14419 14.382224 -7.6808461 17.113086 33.714432 -415.14419 0 Loop time of 0.0249381 on 1 procs for 7 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142682913 -415.14419109 -415.14419109 Force two-norm initial, final = 0.122266 0.0693942 Force max component initial, final = 0.0644745 0.0406898 Final line search alpha, max atom move = 2.10246e-06 8.55487e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018789 | 0.018789 | 0.018789 | 0.0 | 75.34 Neigh | 0.0036826 | 0.0036826 | 0.0036826 | 0.0 | 14.77 Comm | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001653 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8950 -415.13712 -415.13712 21.469361 -13.14987 56.88969 20.668263 -415.13712 0 8951 -415.13712 -415.13712 21.469361 -13.14987 56.88969 20.668263 -415.13712 0 Loop time of 0.0195389 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137122641 -415.137122641 -415.137122641 Force two-norm initial, final = 0.0965645 0.0965645 Force max component initial, final = 0.0686474 0.0686474 Final line search alpha, max atom move = 1.11139e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017208 | 0.017208 | 0.017208 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001782 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8951 -415.1215 -415.1215 66.401518 1.2072856 120.4094 77.587866 -415.1215 0 8952 -415.1215 -415.1215 66.401518 1.2072856 120.4094 77.587866 -415.1215 0 Loop time of 0.0149221 on 1 procs for 1 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121502463 -415.121502463 -415.121502463 Force two-norm initial, final = 0.195424 0.195424 Force max component initial, final = 0.145295 0.145295 Final line search alpha, max atom move = 2.62548e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013242 | 0.013242 | 0.013242 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.23 Other | | 0.001235 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8952 -415.09801 -415.09801 123.83327 1.6454037 184.322 185.5324 -415.09801 0 8953 -415.09801 -415.09801 123.83327 1.6454037 184.322 185.5324 -415.09801 0 Loop time of 0.020045 on 1 procs for 1 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098011628 -415.098011628 -415.098011628 Force two-norm initial, final = 0.346966 0.346966 Force max component initial, final = 0.223878 0.223878 Final line search alpha, max atom move = 8.51961e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01704 | 0.01704 | 0.01704 | 0.0 | 85.01 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 3.45 Comm | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001713 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8953 -415.06771 -415.06771 190.80605 -0.017176081 230.65454 341.78079 -415.06771 0 8960 -415.07158 -415.07158 63.559943 46.135744 65.877949 78.666137 -415.07158 0 Loop time of 0.0253839 on 1 procs for 7 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067705542 -415.071580305 -415.071580305 Force two-norm initial, final = 0.542342 0.149495 Force max component initial, final = 0.412419 0.0949167 Final line search alpha, max atom move = 3.25829e-07 3.09266e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018853 | 0.018853 | 0.018853 | 0.0 | 74.27 Neigh | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 15.27 Comm | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001781 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8960 -415.03959 -415.03959 154.44978 101.46023 81.494873 280.39424 -415.03959 0 8974 -415.04134 -415.04134 103.67064 132.1368 165.70861 13.166486 -415.04134 0 Loop time of 0.0565081 on 1 procs for 14 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039593587 -415.041335066 -415.041335066 Force two-norm initial, final = 0.389663 0.259752 Force max component initial, final = 0.338422 0.200083 Final line search alpha, max atom move = 8.85056e-08 1.77084e-08 Iterations, force evaluations = 14 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037831 | 0.037831 | 0.037831 | 0.0 | 66.95 Neigh | 0.012313 | 0.012313 | 0.012313 | 0.0 | 21.79 Comm | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.004242 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8974 -415.01057 -415.01057 219.76262 256.84957 147.84046 254.59783 -415.01057 0 8976 -415.01058 -415.01058 90.469044 121.08302 26.075376 124.24873 -415.01058 0 Loop time of 0.026746 on 1 procs for 2 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.010572441 -415.010578194 -415.010578194 Force two-norm initial, final = 0.479525 0.228971 Force max component initial, final = 0.310058 0.150004 Final line search alpha, max atom move = 1.27153e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021707 | 0.021707 | 0.021707 | 0.0 | 81.16 Neigh | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 6.95 Comm | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002357 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8976 -414.98102 -414.98102 198.0189 248.22339 -22.93236 368.76566 -414.98102 0 8977 -414.98102 -414.98102 198.0189 248.22339 -22.93236 368.76566 -414.98102 0 Loop time of 0.0226648 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.981021097 -414.981021097 -414.981021097 Force two-norm initial, final = 0.563458 0.563458 Force max component initial, final = 0.445236 0.445236 Final line search alpha, max atom move = 2.14195e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018884 | 0.018884 | 0.018884 | 0.0 | 83.32 Neigh | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 4.58 Comm | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002064 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8977 -414.95413 -414.95413 265.03015 314.68566 -99.113437 579.51824 -414.95413 0 8979 -414.95414 -414.95414 228.37597 275.84183 -124.56091 533.84699 -414.95414 0 Loop time of 0.023721 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.954131944 -414.954136612 -414.954136612 Force two-norm initial, final = 0.839414 0.778079 Force max component initial, final = 0.699692 0.644559 Final line search alpha, max atom move = 1.47958e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019228 | 0.019228 | 0.019228 | 0.0 | 81.06 Neigh | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 7.13 Comm | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.15 Other | | 0.002022 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8979 -414.9315 -414.9315 246.51659 265.58302 -215.81291 689.77966 -414.9315 0 8988 -414.93979 -414.93979 67.71125 90.661808 24.849131 87.622813 -414.93979 0 Loop time of 0.030592 on 1 procs for 9 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.931504188 -414.93979101 -414.93979101 Force two-norm initial, final = 0.971591 0.208052 Force max component initial, final = 0.83286 0.109498 Final line search alpha, max atom move = 1.72448e-07 1.88828e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022484 | 0.022484 | 0.022484 | 0.0 | 73.50 Neigh | 0.0047138 | 0.0047138 | 0.0047138 | 0.0 | 15.41 Comm | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002315 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8988 -414.92472 -414.92472 59.492111 50.930066 -54.891776 182.43804 -414.92472 0 8989 -414.92472 -414.92472 59.492111 50.930066 -54.891776 182.43804 -414.92472 0 Loop time of 0.016423 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924717128 -414.924717128 -414.924717128 Force two-norm initial, final = 0.278287 0.278287 Force max component initial, final = 0.220384 0.220384 Final line search alpha, max atom move = 8.65467e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01388 | 0.01388 | 0.01388 | 0.0 | 84.51 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.45 Comm | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001329 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8989 -414.91654 -414.91654 53.025613 16.612297 -106.97929 249.44383 -414.91654 0 9000 -414.92041 -414.92041 -60.91411 -72.462089 -118.24887 7.9686306 -414.92041 0 9046 -414.92529 -414.92529 5.4677896 7.7578372 0.59267153 8.0528601 -414.92529 0 Loop time of 0.0833409 on 1 procs for 57 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.916537871 -414.925288804 -414.925288804 Force two-norm initial, final = 0.361083 0.023685 Force max component initial, final = 0.301326 0.00972366 Final line search alpha, max atom move = 1.52588e-05 1.48371e-07 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053492 | 0.053492 | 0.053492 | 0.0 | 64.18 Neigh | 0.021177 | 0.021177 | 0.021177 | 0.0 | 25.41 Comm | 0.0032468 | 0.0032468 | 0.0032468 | 0.0 | 3.90 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.08 Other | | 0.005341 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9046 -414.92573 -414.92573 8.3590704 13.545671 -7.5581117 19.089652 -414.92573 0 9047 -414.92573 -414.92573 8.3590704 13.545671 -7.5581117 19.089652 -414.92573 0 Loop time of 0.0133989 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.925730537 -414.925730537 -414.925730537 Force two-norm initial, final = 0.035936 0.035936 Force max component initial, final = 0.0230684 0.0230684 Final line search alpha, max atom move = 6.61457e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011227 | 0.011227 | 0.011227 | 0.0 | 83.79 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 5.21 Comm | 0.000386 | 0.000386 | 0.000386 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001071 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9047 -414.93415 -414.93415 28.669283 56.4274 23.916129 5.6643212 -414.93415 0 9048 -414.93415 -414.93415 28.669283 56.4274 23.916129 5.6643212 -414.93415 0 Loop time of 0.0161059 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934154004 -414.934154004 -414.934154004 Force two-norm initial, final = 0.0767137 0.0767137 Force max component initial, final = 0.0681884 0.0681884 Final line search alpha, max atom move = 1.11887e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014064 | 0.014064 | 0.014064 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001517 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9048 -414.94937 -414.94937 53.115385 113.76351 86.983669 -41.401021 -414.94937 0 9049 -414.94937 -414.94937 53.115385 113.76351 86.983669 -41.401021 -414.94937 0 Loop time of 0.014498 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.94937384 -414.94937384 -414.94937384 Force two-norm initial, final = 0.181588 0.181588 Force max component initial, final = 0.137475 0.137475 Final line search alpha, max atom move = 2.77483e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012818 | 0.012818 | 0.012818 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001235 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9049 -414.96909 -414.96909 57.334997 144.46942 166.5732 -139.03762 -414.96909 0 9069 -414.96961 -414.96961 39.004012 14.161436 48.334878 54.515723 -414.96961 0 Loop time of 0.049264 on 1 procs for 20 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.969089292 -414.969608669 -414.969608669 Force two-norm initial, final = 0.31874 0.0904245 Force max component initial, final = 0.201291 0.0659029 Final line search alpha, max atom move = 9.23044e-07 6.08313e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031189 | 0.031189 | 0.031189 | 0.0 | 63.31 Neigh | 0.012923 | 0.012923 | 0.012923 | 0.0 | 26.23 Comm | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.003191 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9069 -414.992 -414.992 5.462955 -14.626274 128.9741 -97.958961 -414.992 0 9084 -414.99243 -414.99243 16.709264 7.4115332 17.523487 25.192772 -414.99243 0 Loop time of 0.0435808 on 1 procs for 15 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.991996063 -414.992426683 -414.992426683 Force two-norm initial, final = 0.202688 0.0407484 Force max component initial, final = 0.155851 0.0304479 Final line search alpha, max atom move = 5.01145e-06 1.52588e-07 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028822 | 0.028822 | 0.028822 | 0.0 | 66.13 Neigh | 0.010083 | 0.010083 | 0.010083 | 0.0 | 23.14 Comm | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003031 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9084 -415.01615 -415.01615 -63.393997 -94.072642 83.387213 -179.49656 -415.01615 0 9091 -415.01657 -415.01657 75.031644 68.413672 49.404799 107.27646 -415.01657 0 Loop time of 0.0334771 on 1 procs for 7 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.016151747 -415.016572502 -415.016572502 Force two-norm initial, final = 0.274501 0.174343 Force max component initial, final = 0.21689 0.129643 Final line search alpha, max atom move = 2.36903e-07 3.07128e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023691 | 0.023691 | 0.023691 | 0.0 | 70.77 Neigh | 0.0059879 | 0.0059879 | 0.0059879 | 0.0 | 17.89 Comm | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002592 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9091 -415.0408 -415.0408 -38.44118 -76.607636 90.329626 -129.04553 -415.0408 0 9094 -415.04093 -415.04093 28.417856 29.615052 14.604721 41.033794 -415.04093 0 Loop time of 0.0258229 on 1 procs for 3 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.040795014 -415.04093271 -415.04093271 Force two-norm initial, final = 0.250199 0.147133 Force max component initial, final = 0.155897 0.0495784 Final line search alpha, max atom move = 3.84714e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021036 | 0.021036 | 0.021036 | 0.0 | 81.46 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 6.82 Comm | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.13 Other | | 0.002181 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9094 -415.06457 -415.06457 -87.99874 -100.25433 27.709727 -191.45162 -415.06457 0 9100 -415.06962 -415.06962 54.375282 110.87786 222.59616 -170.34818 -415.06962 0 9110 -415.0711 -415.0711 23.631533 28.86265 -62.344052 104.376 -415.0711 0 Loop time of 0.044441 on 1 procs for 16 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.064566576 -415.071097799 -415.071097799 Force two-norm initial, final = 0.336806 0.165231 Force max component initial, final = 0.231266 0.126103 Final line search alpha, max atom move = 2.87656e-07 3.62743e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028775 | 0.028775 | 0.028775 | 0.0 | 64.75 Neigh | 0.010922 | 0.010922 | 0.010922 | 0.0 | 24.58 Comm | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 3.71 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003042 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9110 -415.09564 -415.09564 -76.226239 -32.493743 -82.059626 -114.12535 -415.09564 0 9117 -415.09757 -415.09757 85.619867 22.115228 115.33375 119.41062 -415.09757 0 Loop time of 0.0295501 on 1 procs for 7 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.095643006 -415.097565247 -415.097565247 Force two-norm initial, final = 0.216907 0.218944 Force max component initial, final = 0.137822 0.144199 Final line search alpha, max atom move = 2.22644e-07 3.21052e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021818 | 0.021818 | 0.021818 | 0.0 | 73.83 Neigh | 0.0042653 | 0.0042653 | 0.0042653 | 0.0 | 14.43 Comm | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002436 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9117 -415.11838 -415.11838 -4.4254503 -6.9097758 68.285805 -74.65238 -415.11838 0 9119 -415.11846 -415.11846 21.5791 20.339546 -17.305026 61.702779 -415.11846 0 Loop time of 0.0206811 on 1 procs for 2 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.118378088 -415.118456699 -415.118456699 Force two-norm initial, final = 0.158601 0.12893 Force max component initial, final = 0.0901286 0.0745077 Final line search alpha, max atom move = 6.61751e-07 4.93056e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017184 | 0.017184 | 0.017184 | 0.0 | 83.09 Neigh | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 5.11 Comm | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001795 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9119 -415.13214 -415.13214 -65.388262 -21.752863 -76.079266 -98.332657 -415.13214 0 9147 -415.13777 -415.13777 -24.058265 -9.7830227 -5.4850957 -56.906677 -415.13777 0 Loop time of 0.0508058 on 1 procs for 28 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13213513 -415.137773237 -415.137773237 Force two-norm initial, final = 0.204421 0.0818927 Force max component initial, final = 0.118713 0.0686979 Final line search alpha, max atom move = 2.16931e-06 1.49027e-07 Iterations, force evaluations = 28 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03633 | 0.03633 | 0.03633 | 0.0 | 71.51 Neigh | 0.0091581 | 0.0091581 | 0.0091581 | 0.0 | 18.03 Comm | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.003527 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9147 -415.14562 -415.14562 -101.71995 -56.167267 -58.154929 -190.83764 -415.14562 0 9161 -415.14649 -415.14649 26.208735 16.854885 14.863593 46.907727 -415.14649 0 Loop time of 0.041744 on 1 procs for 14 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145624818 -415.146489071 -415.146489071 Force two-norm initial, final = 0.258145 0.0788438 Force max component initial, final = 0.230355 0.0566258 Final line search alpha, max atom move = 1.14315e-06 6.47317e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027075 | 0.027075 | 0.027075 | 0.0 | 64.86 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 24.34 Comm | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.002931 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9161 -415.14608 -415.14608 -6.2545533 5.7938617 -5.8775508 -18.679971 -415.14608 0 9168 -415.1464 -415.1464 10.277608 32.025041 -42.596813 41.404598 -415.1464 0 Loop time of 0.0277731 on 1 procs for 7 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14608207 -415.146403751 -415.146403751 Force two-norm initial, final = 0.0577756 0.0966722 Force max component initial, final = 0.0225436 0.0514007 Final line search alpha, max atom move = 7.80478e-07 4.01171e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020251 | 0.020251 | 0.020251 | 0.0 | 72.92 Neigh | 0.0045264 | 0.0045264 | 0.0045264 | 0.0 | 16.30 Comm | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002068 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9168 -415.13713 -415.13713 32.101709 66.339748 -24.935382 54.900761 -415.13713 0 9170 -415.13713 -415.13713 -36.789135 -19.156414 -65.417655 -25.793335 -415.13713 0 Loop time of 0.0221841 on 1 procs for 2 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137125939 -415.137133003 -415.137133003 Force two-norm initial, final = 0.124418 0.107102 Force max component initial, final = 0.0800578 0.0789542 Final line search alpha, max atom move = 7.87004e-07 6.21373e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018805 | 0.018805 | 0.018805 | 0.0 | 84.77 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 3.13 Comm | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001975 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9170 -415.11923 -415.11923 17.403229 23.302509 -22.815886 51.723064 -415.11923 0 9173 -415.11923 -415.11923 10.974779 16.411129 -25.557994 42.071201 -415.11923 0 Loop time of 0.024507 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119231333 -415.119233359 -415.119233359 Force two-norm initial, final = 0.12002 0.113414 Force max component initial, final = 0.0624244 0.0507756 Final line search alpha, max atom move = 7.51286e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019148 | 0.019148 | 0.019148 | 0.0 | 78.13 Neigh | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 10.39 Comm | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001973 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9173 -415.0932 -415.0932 68.472662 23.581114 20.296858 161.54001 -415.0932 0 9174 -415.0932 -415.0932 68.472662 23.581114 20.296858 161.54001 -415.0932 0 Loop time of 0.0142102 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093199787 -415.093199787 -415.093199787 Force two-norm initial, final = 0.249929 0.249929 Force max component initial, final = 0.194964 0.194964 Final line search alpha, max atom move = 1.95662e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012014 | 0.012014 | 0.012014 | 0.0 | 84.54 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 4.63 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001113 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9174 -415.05972 -415.05972 120.06352 -8.2606121 53.597989 314.85317 -415.05972 0 9188 -415.06426 -415.06426 -62.733026 -78.354364 -21.818582 -88.026132 -415.06426 0 Loop time of 0.0366678 on 1 procs for 14 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059720947 -415.064255921 -415.064255921 Force two-norm initial, final = 0.446545 0.14918 Force max component initial, final = 0.379998 0.106219 Final line search alpha, max atom move = 6.91738e-07 7.34758e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025198 | 0.025198 | 0.025198 | 0.0 | 68.72 Neigh | 0.0073509 | 0.0073509 | 0.0073509 | 0.0 | 20.05 Comm | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.22 Other | | 0.002732 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9188 -415.02825 -415.02825 4.4043965 -83.904731 -10.945827 108.06375 -415.02825 0 9195 -415.02827 -415.02827 1.0955183 -50.332471 -8.0062766 61.625302 -415.02827 0 Loop time of 0.0418699 on 1 procs for 7 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.02825455 -415.028271259 -415.028271259 Force two-norm initial, final = 0.199499 0.146875 Force max component initial, final = 0.130466 0.0743944 Final line search alpha, max atom move = 5.12767e-07 3.8147e-08 Iterations, force evaluations = 7 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030123 | 0.030123 | 0.030123 | 0.0 | 71.94 Neigh | 0.0068851 | 0.0068851 | 0.0068851 | 0.0 | 16.44 Comm | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003372 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9195 -415.0097 -415.0097 39.71302 -40.50872 -57.833514 217.48129 -415.0097 0 9196 -415.0097 -415.0097 39.71302 -40.50872 -57.833514 217.48129 -415.0097 0 Loop time of 0.0152121 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.009701476 -415.009701476 -415.009701476 Force two-norm initial, final = 0.316232 0.316232 Force max component initial, final = 0.262568 0.262568 Final line search alpha, max atom move = 7.26422e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012931 | 0.012931 | 0.012931 | 0.0 | 85.01 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 4.52 Comm | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001138 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9196 -414.96706 -414.96706 139.95475 7.787218 -68.905457 480.98248 -414.96706 0 9197 -414.96706 -414.96706 139.95475 7.787218 -68.905457 480.98248 -414.96706 0 Loop time of 0.0210621 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.96705569 -414.96705569 -414.96705569 Force two-norm initial, final = 0.642026 0.642026 Force max component initial, final = 0.580696 0.580696 Final line search alpha, max atom move = 1.6423e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017807 | 0.017807 | 0.017807 | 0.0 | 84.55 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 3.39 Comm | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001866 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9197 -414.92542 -414.92542 274.75002 129.32698 -89.326533 784.24962 -414.92542 0 9200 -414.93089 -414.93089 1772.9554 1985.322 2134.0585 1199.4856 -414.93089 0 9209 -414.94139 -414.94139 247.71817 243.72705 252.61846 246.80901 -414.94139 0 Loop time of 0.043808 on 1 procs for 12 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.925424653 -414.941390099 -414.941390099 Force two-norm initial, final = 1.03664 0.526494 Force max component initial, final = 0.946833 0.305293 Final line search alpha, max atom move = 3.9411e-08 1.20319e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029168 | 0.029168 | 0.029168 | 0.0 | 66.58 Neigh | 0.0095892 | 0.0095892 | 0.0095892 | 0.0 | 21.89 Comm | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 3.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003328 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9209 -414.91112 -414.91112 377.3456 378.59998 225.9917 527.44513 -414.91112 0 9229 -414.91917 -414.91917 47.698688 111.95898 137.61137 -106.47428 -414.91917 0 Loop time of 0.0493269 on 1 procs for 20 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.911121208 -414.919170411 -414.919170411 Force two-norm initial, final = 0.847357 0.25673 Force max component initial, final = 0.637002 0.166375 Final line search alpha, max atom move = 2.08939e-07 3.47621e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032291 | 0.032291 | 0.032291 | 0.0 | 65.46 Neigh | 0.011473 | 0.011473 | 0.011473 | 0.0 | 23.26 Comm | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003612 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9229 -414.89693 -414.89693 145.01338 200.55313 113.42546 121.06156 -414.89693 0 9230 -414.89693 -414.89693 145.01338 200.55313 113.42546 121.06156 -414.89693 0 Loop time of 0.015183 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896934428 -414.896934428 -414.896934428 Force two-norm initial, final = 0.336539 0.336539 Force max component initial, final = 0.242384 0.242384 Final line search alpha, max atom move = 7.86912e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013405 | 0.013405 | 0.013405 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001292 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9230 -414.87889 -414.87889 204.7548 236.02829 90.722722 287.51339 -414.87889 0 9259 -414.88548 -414.88548 16.589168 22.6928 2.1388659 24.935837 -414.88548 0 Loop time of 0.0616269 on 1 procs for 29 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.878887036 -414.885478308 -414.885478308 Force two-norm initial, final = 0.492879 0.0716112 Force max component initial, final = 0.347482 0.0301376 Final line search alpha, max atom move = 1.26576e-06 3.8147e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040471 | 0.040471 | 0.040471 | 0.0 | 65.67 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 23.28 Comm | 0.0022552 | 0.0022552 | 0.0022552 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.08 Other | | 0.004505 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9259 -414.87494 -414.87494 52.096737 38.73805 -6.9445554 124.49671 -414.87494 0 9261 -414.87494 -414.87494 40.64089 27.651895 -15.520033 109.79081 -414.87494 0 Loop time of 0.024888 on 1 procs for 2 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874940047 -414.874942513 -414.874942513 Force two-norm initial, final = 0.176896 0.159579 Force max component initial, final = 0.150539 0.132757 Final line search alpha, max atom move = 2.87344e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020161 | 0.020161 | 0.020161 | 0.0 | 81.01 Neigh | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 7.12 Comm | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002174 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9261 -414.8712 -414.8712 54.124048 36.644239 -20.266359 145.99426 -414.8712 0 9273 -414.87229 -414.87229 30.586148 37.650135 9.1865346 44.921773 -414.87229 0 Loop time of 0.0405791 on 1 procs for 12 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871200274 -414.872285154 -414.872285154 Force two-norm initial, final = 0.204402 0.096782 Force max component initial, final = 0.176536 0.0543147 Final line search alpha, max atom move = 8.1098e-07 4.40481e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027995 | 0.027995 | 0.027995 | 0.0 | 68.99 Neigh | 0.007967 | 0.007967 | 0.007967 | 0.0 | 19.63 Comm | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.003163 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9273 -414.87617 -414.87617 25.992776 50.939913 8.4110616 18.627352 -414.87617 0 9275 -414.87617 -414.87617 22.208728 46.215603 5.110162 15.30042 -414.87617 0 Loop time of 0.0173311 on 1 procs for 2 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.876167314 -414.876167747 -414.876167747 Force two-norm initial, final = 0.0921791 0.0871462 Force max component initial, final = 0.0616034 0.0558902 Final line search alpha, max atom move = 1.36507e-06 7.62939e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015208 | 0.015208 | 0.015208 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001611 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9275 -414.88686 -414.88686 -3.4969686 55.551339 7.1766148 -73.21886 -414.88686 0 9285 -414.88788 -414.88788 -70.574167 -121.18934 -62.19176 -28.341401 -414.88788 0 Loop time of 0.0243621 on 1 procs for 10 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.886856468 -414.887879865 -414.887879865 Force two-norm initial, final = 0.130693 0.177655 Force max component initial, final = 0.0885465 0.146538 Final line search alpha, max atom move = 4.20068e-07 6.15561e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0182 | 0.0182 | 0.0182 | 0.0 | 74.71 Neigh | 0.0036564 | 0.0036564 | 0.0036564 | 0.0 | 15.01 Comm | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.001643 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9285 -414.90347 -414.90347 -124.83587 -136.84061 -57.358018 -180.30899 -414.90347 0 9300 -414.9042 -414.9042 36.437277 39.743885 71.372565 -1.8046176 -414.9042 0 Loop time of 0.0387468 on 1 procs for 15 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903471676 -414.904195777 -414.904195777 Force two-norm initial, final = 0.293084 0.109649 Force max component initial, final = 0.218072 0.0863005 Final line search alpha, max atom move = 7.97552e-07 6.88291e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027675 | 0.027675 | 0.027675 | 0.0 | 71.42 Neigh | 0.0068612 | 0.0068612 | 0.0068612 | 0.0 | 17.71 Comm | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.11 Other | | 0.002783 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9300 -414.92318 -414.92318 -48.338277 -17.981842 81.53991 -208.5729 -414.92318 0 9311 -414.9239 -414.9239 16.94938 7.4510401 9.9172407 33.47986 -414.9239 0 Loop time of 0.0342741 on 1 procs for 11 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.923177702 -414.923895761 -414.923895761 Force two-norm initial, final = 0.285483 0.0559775 Force max component initial, final = 0.252192 0.0404908 Final line search alpha, max atom move = 2.52107e-06 1.0208e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024547 | 0.024547 | 0.024547 | 0.0 | 71.62 Neigh | 0.0059509 | 0.0059509 | 0.0059509 | 0.0 | 17.36 Comm | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.00256 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9311 -414.94559 -414.94559 -98.275807 -101.27543 23.94126 -217.49325 -414.94559 0 9322 -414.94682 -414.94682 5.8641852 7.6688216 -0.52092992 10.444664 -414.94682 0 Loop time of 0.0290029 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.945590003 -414.94682027 -414.94682027 Force two-norm initial, final = 0.306916 0.0490034 Force max component initial, final = 0.262938 0.0126284 Final line search alpha, max atom move = 3.02074e-06 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020513 | 0.020513 | 0.020513 | 0.0 | 70.73 Neigh | 0.0055232 | 0.0055232 | 0.0055232 | 0.0 | 19.04 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.001898 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9322 -414.97175 -414.97175 -131.54319 -137.47416 14.581914 -271.73731 -414.97175 0 9340 -414.97501 -414.97501 36.148396 -11.325704 80.512829 39.258062 -414.97501 0 Loop time of 0.0407021 on 1 procs for 18 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.971750701 -414.975006166 -414.975006166 Force two-norm initial, final = 0.387677 0.117019 Force max component initial, final = 0.328445 0.0972681 Final line search alpha, max atom move = 7.36694e-07 7.16568e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030196 | 0.030196 | 0.030196 | 0.0 | 74.19 Neigh | 0.0058675 | 0.0058675 | 0.0058675 | 0.0 | 14.42 Comm | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.003192 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9340 -415.00526 -415.00526 -99.339184 -137.40729 93.051706 -253.66196 -415.00526 0 9349 -415.00677 -415.00677 16.942672 20.951865 16.751188 13.124964 -415.00677 0 Loop time of 0.0311539 on 1 procs for 9 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.00526332 -415.00677326 -415.00677326 Force two-norm initial, final = 0.378874 0.0615586 Force max component initial, final = 0.306483 0.0253128 Final line search alpha, max atom move = 2.97233e-06 7.5238e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023362 | 0.023362 | 0.023362 | 0.0 | 74.99 Neigh | 0.0042386 | 0.0042386 | 0.0042386 | 0.0 | 13.61 Comm | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002501 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9349 -415.03863 -415.03863 -87.480082 -30.022028 21.651723 -254.06994 -415.03863 0 9361 -415.04129 -415.04129 44.333422 82.723684 76.905137 -26.628555 -415.04129 0 Loop time of 0.0432129 on 1 procs for 12 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.038630263 -415.041287366 -415.041287366 Force two-norm initial, final = 0.328407 0.151892 Force max component initial, final = 0.306905 0.0999017 Final line search alpha, max atom move = 3.3754e-07 3.37208e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027724 | 0.027724 | 0.027724 | 0.0 | 64.16 Neigh | 0.010814 | 0.010814 | 0.010814 | 0.0 | 25.03 Comm | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.14 Other | | 0.002966 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9361 -415.07137 -415.07137 -33.393631 91.72335 69.086763 -260.99101 -415.07137 0 9379 -415.07416 -415.07416 10.841292 20.302678 19.755664 -7.5344653 -415.07416 0 Loop time of 0.0526319 on 1 procs for 18 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.071374675 -415.074161024 -415.074161024 Force two-norm initial, final = 0.364807 0.0657002 Force max component initial, final = 0.315184 0.0245094 Final line search alpha, max atom move = 1.55642e-06 3.8147e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035848 | 0.035848 | 0.035848 | 0.0 | 68.11 Neigh | 0.010933 | 0.010933 | 0.010933 | 0.0 | 20.77 Comm | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003934 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9379 -415.09977 -415.09977 -72.713876 14.505224 -3.8723184 -228.77453 -415.09977 0 9400 -415.10263 -415.10263 -50.105522 -64.834726 -24.736984 -60.744856 -415.10263 0 9413 -415.10315 -415.10315 91.585344 131.1585 35.147108 108.45042 -415.10315 0 Loop time of 0.073864 on 1 procs for 34 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099774243 -415.103150464 -415.103150464 Force two-norm initial, final = 0.295551 0.213459 Force max component initial, final = 0.276238 0.158306 Final line search alpha, max atom move = 1.99396e-07 3.15656e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045213 | 0.045213 | 0.045213 | 0.0 | 61.21 Neigh | 0.021053 | 0.021053 | 0.021053 | 0.0 | 28.50 Comm | 0.002836 | 0.002836 | 0.002836 | 0.0 | 3.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.06 Other | | 0.004692 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9413 -415.12325 -415.12325 -14.76192 63.904019 1.6906014 -109.88038 -415.12325 0 9415 -415.12333 -415.12333 48.382006 45.84643 45.310038 53.989548 -415.12333 0 Loop time of 0.0197389 on 1 procs for 2 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123251714 -415.123326184 -415.123326184 Force two-norm initial, final = 0.176177 0.133192 Force max component initial, final = 0.132634 0.0651781 Final line search alpha, max atom move = 4.17076e-07 2.71842e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016653 | 0.016653 | 0.016653 | 0.0 | 84.37 Neigh | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 4.53 Comm | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.16 Other | | 0.001606 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9415 -415.13539 -415.13539 -55.806543 -60.010249 19.864203 -127.27358 -415.13539 0 9445 -415.13999 -415.13999 -39.712663 -20.156412 -14.192208 -84.789369 -415.13999 0 Loop time of 0.069515 on 1 procs for 30 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135394318 -415.139991601 -415.139991601 Force two-norm initial, final = 0.218314 0.112234 Force max component initial, final = 0.153616 0.102346 Final line search alpha, max atom move = 1.12231e-06 1.14864e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04137 | 0.04137 | 0.04137 | 0.0 | 59.51 Neigh | 0.02114 | 0.02114 | 0.02114 | 0.0 | 30.41 Comm | 0.002681 | 0.002681 | 0.002681 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004269 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 45 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9445 -415.14588 -415.14588 -114.55088 -110.33971 -7.9561991 -225.35674 -415.14588 0 9455 -415.1462 -415.1462 37.005044 55.951709 50.352541 4.7108835 -415.1462 0 Loop time of 0.0321341 on 1 procs for 10 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145882791 -415.146199334 -415.146199334 Force two-norm initial, final = 0.305523 0.0978332 Force max component initial, final = 0.271952 0.0675116 Final line search alpha, max atom move = 1.13714e-06 7.67699e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023318 | 0.023318 | 0.023318 | 0.0 | 72.57 Neigh | 0.0052969 | 0.0052969 | 0.0052969 | 0.0 | 16.48 Comm | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002406 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9455 -415.14288 -415.14288 18.998989 14.197487 95.879505 -53.080026 -415.14288 0 9469 -415.14324 -415.14324 37.37367 11.000808 48.219775 52.900427 -415.14324 0 Loop time of 0.036797 on 1 procs for 14 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142884082 -415.143239288 -415.143239288 Force two-norm initial, final = 0.139575 0.103211 Force max component initial, final = 0.115678 0.0638353 Final line search alpha, max atom move = 9.54293e-07 6.09176e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025378 | 0.025378 | 0.025378 | 0.0 | 68.97 Neigh | 0.0077522 | 0.0077522 | 0.0077522 | 0.0 | 21.07 Comm | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002393 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9469 -415.13121 -415.13121 65.192078 5.0446448 120.07347 70.45812 -415.13121 0 9470 -415.13121 -415.13121 65.192078 5.0446448 120.07347 70.45812 -415.13121 0 Loop time of 0.015002 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131205345 -415.131205345 -415.131205345 Force two-norm initial, final = 0.173014 0.173014 Force max component initial, final = 0.144863 0.144863 Final line search alpha, max atom move = 2.63331e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013341 | 0.013341 | 0.013341 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001222 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9470 -415.11115 -415.11115 117.86772 7.7425363 195.12317 150.73746 -415.11115 0 9472 -415.11116 -415.11116 79.018497 -22.813859 149.92258 109.94677 -415.11116 0 Loop time of 0.0200591 on 1 procs for 2 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11115367 -415.111156067 -415.111156067 Force two-norm initial, final = 0.304369 0.234819 Force max component initial, final = 0.235407 0.180879 Final line search alpha, max atom move = 2.10898e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017097 | 0.017097 | 0.017097 | 0.0 | 85.23 Neigh | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 3.46 Comm | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001675 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9472 -415.08431 -415.08431 149.82141 -5.3836668 206.83034 248.01755 -415.08431 0 9473 -415.08431 -415.08431 149.82141 -5.3836668 206.83034 248.01755 -415.08431 0 Loop time of 0.0210049 on 1 procs for 1 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084313265 -415.084313265 -415.084313265 Force two-norm initial, final = 0.409771 0.409771 Force max component initial, final = 0.299238 0.299238 Final line search alpha, max atom move = 6.37402e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017422 | 0.017422 | 0.017422 | 0.0 | 82.94 Neigh | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 5.35 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001797 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9473 -415.05277 -415.05277 248.12776 61.888514 234.00521 448.48955 -415.05277 0 9487 -415.05771 -415.05771 3.317937 -6.9600308 -2.0298462 18.943688 -415.05771 0 Loop time of 0.036067 on 1 procs for 14 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05277323 -415.057710383 -415.057710383 Force two-norm initial, final = 0.65013 0.0507651 Force max component initial, final = 0.541111 0.0228535 Final line search alpha, max atom move = 3.8147e-06 8.71792e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025408 | 0.025408 | 0.025408 | 0.0 | 70.45 Neigh | 0.0069065 | 0.0069065 | 0.0069065 | 0.0 | 19.15 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.00249 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -415.02815 -415.02815 120.48202 123.47828 -15.483916 253.4517 -415.02815 0 9488 -415.02815 -415.02815 120.48202 123.47828 -15.483916 253.4517 -415.02815 0 Loop time of 0.0198002 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.028153282 -415.028153282 -415.028153282 Force two-norm initial, final = 0.362273 0.362273 Force max component initial, final = 0.305929 0.305929 Final line search alpha, max atom move = 6.23461e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0166 | 0.0166 | 0.0166 | 0.0 | 83.84 Neigh | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 4.40 Comm | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.13 Other | | 0.001686 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -414.99964 -414.99964 222.64626 240.23406 -64.664833 492.36954 -414.99964 0 9500 -415.00429 -415.00429 -17.239635 26.679258 383.26967 -461.66784 -415.00429 0 9502 -415.00492 -415.00492 76.447529 87.89343 97.109275 44.339882 -415.00492 0 Loop time of 0.034497 on 1 procs for 14 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.999637953 -415.00491809 -415.00491809 Force two-norm initial, final = 0.696328 0.178933 Force max component initial, final = 0.594315 0.117326 Final line search alpha, max atom move = 3.24928e-07 3.81224e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024832 | 0.024832 | 0.024832 | 0.0 | 71.98 Neigh | 0.0059628 | 0.0059628 | 0.0059628 | 0.0 | 17.29 Comm | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 3.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002462 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9502 -414.98194 -414.98194 130.3212 140.94828 17.043811 232.97149 -414.98194 0 9503 -414.98194 -414.98194 130.3212 140.94828 17.043811 232.97149 -414.98194 0 Loop time of 0.0230029 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.98193674 -414.98193674 -414.98193674 Force two-norm initial, final = 0.347631 0.347631 Force max component initial, final = 0.281312 0.281312 Final line search alpha, max atom move = 6.78019e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019108 | 0.019108 | 0.019108 | 0.0 | 83.07 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 4.54 Comm | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002157 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9503 -414.96264 -414.96264 138.95644 119.67285 -75.092409 372.28889 -414.96264 0 9504 -414.96264 -414.96264 138.95644 119.67285 -75.092409 372.28889 -414.96264 0 Loop time of 0.0184889 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.962641705 -414.962641705 -414.962641705 Force two-norm initial, final = 0.502219 0.502219 Force max component initial, final = 0.449537 0.449537 Final line search alpha, max atom move = 4.24292e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015679 | 0.015679 | 0.015679 | 0.0 | 84.80 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.90 Comm | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.13 Other | | 0.001538 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9504 -414.94883 -414.94883 126.50517 64.298827 -157.94551 473.16219 -414.94883 0 9505 -414.94883 -414.94883 126.50517 64.298827 -157.94551 473.16219 -414.94883 0 Loop time of 0.0162091 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.948828745 -414.948828745 -414.948828745 Force two-norm initial, final = 0.629066 0.629066 Force max component initial, final = 0.571341 0.571341 Final line search alpha, max atom move = 1.66919e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013775 | 0.013775 | 0.013775 | 0.0 | 84.98 Neigh | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 4.67 Comm | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001187 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9505 -414.94186 -414.94186 123.10811 24.934354 -209.40883 553.79882 -414.94186 0 9514 -414.94554 -414.94554 349.26773 345.93544 153.01244 548.8553 -414.94554 0 Loop time of 0.038095 on 1 procs for 9 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.941863692 -414.945541379 -414.945541379 Force two-norm initial, final = 0.73654 0.810703 Force max component initial, final = 0.668709 0.662365 Final line search alpha, max atom move = 1.4398e-08 9.53674e-09 Iterations, force evaluations = 9 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028169 | 0.028169 | 0.028169 | 0.0 | 73.94 Neigh | 0.0055411 | 0.0055411 | 0.0055411 | 0.0 | 14.55 Comm | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.003057 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9514 -414.94642 -414.94642 370.79356 355.76082 147.65349 608.96637 -414.94642 0 9516 -414.94643 -414.94643 327.4573 312.26134 109.79188 560.31868 -414.94643 0 Loop time of 0.0228379 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.946420319 -414.946429102 -414.946429102 Force two-norm initial, final = 0.876286 0.792759 Force max component initial, final = 0.735186 0.676473 Final line search alpha, max atom move = 1.40977e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017982 | 0.017982 | 0.017982 | 0.0 | 78.74 Neigh | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 9.28 Comm | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.001975 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9516 -414.95481 -414.95481 378.54569 372.50965 152.51675 610.61067 -414.95481 0 9518 -414.95482 -414.95482 331.70837 325.66843 111.34716 558.10951 -414.95482 0 Loop time of 0.0272059 on 1 procs for 2 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.954812673 -414.95481617 -414.95481617 Force two-norm initial, final = 0.88992 0.799419 Force max component initial, final = 0.737214 0.673847 Final line search alpha, max atom move = 1.41527e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021677 | 0.021677 | 0.021677 | 0.0 | 79.68 Neigh | 0.002207 | 0.002207 | 0.002207 | 0.0 | 8.11 Comm | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002431 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9518 -414.96988 -414.96988 393.20147 410.06447 190.72157 578.81836 -414.96988 0 9519 -414.96988 -414.96988 393.20147 410.06447 190.72157 578.81836 -414.96988 0 Loop time of 0.0216191 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.969882496 -414.969882496 -414.969882496 Force two-norm initial, final = 0.894124 0.894124 Force max component initial, final = 0.698875 0.698875 Final line search alpha, max atom move = 1.36459e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017893 | 0.017893 | 0.017893 | 0.0 | 82.76 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 5.07 Comm | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.14 Other | | 0.001894 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9519 -414.99005 -414.99005 434.90708 471.39187 287.41025 545.91912 -414.99005 0 9520 -414.99005 -414.99005 434.90708 471.39187 287.41025 545.91912 -414.99005 0 Loop time of 0.0212901 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990049825 -414.990049825 -414.990049825 Force two-norm initial, final = 0.944323 0.944323 Force max component initial, final = 0.659151 0.659151 Final line search alpha, max atom move = 7.23411e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018026 | 0.018026 | 0.018026 | 0.0 | 84.67 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.43 Comm | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001866 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9520 -415.01325 -415.01325 427.02845 462.37906 379.49112 439.21517 -415.01325 0 9521 -415.01325 -415.01325 427.02845 462.37906 379.49112 439.21517 -415.01325 0 Loop time of 0.021863 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.013252832 -415.013252832 -415.013252832 Force two-norm initial, final = 0.904283 0.904283 Force max component initial, final = 0.558284 0.558284 Final line search alpha, max atom move = 8.54112e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01824 | 0.01824 | 0.01824 | 0.0 | 83.43 Neigh | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 4.36 Comm | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001978 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9521 -415.0377 -415.0377 360.71204 368.73206 449.35 264.05406 -415.0377 0 9522 -415.0377 -415.0377 360.71204 368.73206 449.35 264.05406 -415.0377 0 Loop time of 0.022166 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.037699687 -415.037699687 -415.037699687 Force two-norm initial, final = 0.786541 0.786541 Force max component initial, final = 0.542552 0.542552 Final line search alpha, max atom move = 1.75776e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019328 | 0.019328 | 0.019328 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.002172 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -415.0622 -415.0622 253.05852 224.95837 487.59362 46.623555 -415.0622 0 9525 -415.06247 -415.06247 103.50494 107.21905 55.016263 148.27951 -415.06247 0 Loop time of 0.022403 on 1 procs for 3 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062199313 -415.062473294 -415.062473294 Force two-norm initial, final = 0.685722 0.313411 Force max component initial, final = 0.588728 0.17914 Final line search alpha, max atom move = 9.59901e-08 1.71957e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018671 | 0.018671 | 0.018671 | 0.0 | 83.34 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 4.93 Comm | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001914 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9525 -415.08598 -415.08598 -12.334552 -23.09102 58.828103 -72.740739 -415.08598 0 9535 -415.09228 -415.09228 3.5892924 -5.9830589 10.46043 6.2905064 -415.09228 0 Loop time of 0.0370421 on 1 procs for 10 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.085979359 -415.092277367 -415.092277367 Force two-norm initial, final = 0.303402 0.0743205 Force max component initial, final = 0.0898282 0.0196319 Final line search alpha, max atom move = 1.51019e-06 2.96478e-08 Iterations, force evaluations = 10 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029013 | 0.029013 | 0.029013 | 0.0 | 78.32 Neigh | 0.0035737 | 0.0035737 | 0.0035737 | 0.0 | 9.65 Comm | 0.001256 | 0.001256 | 0.001256 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.003174 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 7 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9535 -415.1156 -415.1156 -99.839576 -73.764738 -22.754039 -202.99995 -415.1156 0 9542 -415.11708 -415.11708 189.26646 153.08322 87.946772 326.76938 -415.11708 0 Loop time of 0.0278869 on 1 procs for 7 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.115601757 -415.117082471 -415.117082471 Force two-norm initial, final = 0.281948 0.449956 Force max component initial, final = 0.24512 0.394628 Final line search alpha, max atom move = 3.65226e-08 1.44129e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019641 | 0.019641 | 0.019641 | 0.0 | 70.43 Neigh | 0.005199 | 0.005199 | 0.005199 | 0.0 | 18.64 Comm | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.002043 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9542 -415.13555 -415.13555 96.001909 116.23269 27.554869 144.21817 -415.13555 0 9543 -415.13555 -415.13555 96.001909 116.23269 27.554869 144.21817 -415.13555 0 Loop time of 0.019489 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13555497 -415.13555497 -415.13555497 Force two-norm initial, final = 0.241015 0.241015 Force max component initial, final = 0.174068 0.174068 Final line search alpha, max atom move = 1.09575e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016476 | 0.016476 | 0.016476 | 0.0 | 84.54 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.60 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001722 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -415.14659 -415.14659 14.051788 81.754101 -40.224326 0.62558871 -415.14659 0 9550 -415.14833 -415.14833 7.3646127 -81.293103 83.253327 20.133615 -415.14833 0 Loop time of 0.02442 on 1 procs for 7 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146588041 -415.148332561 -415.148332561 Force two-norm initial, final = 0.167002 0.156189 Force max component initial, final = 0.0986756 0.100511 Final line search alpha, max atom move = 3.73958e-07 3.75871e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021523 | 0.021523 | 0.021523 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.00221 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9550 -415.15208 -415.15208 -45.22532 -93.092382 29.56617 -72.149748 -415.15208 0 9553 -415.15213 -415.15213 2.052214 1.1271606 1.7173402 3.3121413 -415.15213 0 Loop time of 0.0255501 on 1 procs for 3 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.152079952 -415.152132099 -415.152132099 Force two-norm initial, final = 0.162171 0.0690136 Force max component initial, final = 0.112357 0.022356 Final line search alpha, max atom move = 1.90735e-06 4.26406e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021492 | 0.021492 | 0.021492 | 0.0 | 84.12 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 4.13 Comm | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.002234 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9553 -415.14707 -415.14707 2.8055952 36.295178 -16.718115 -11.160278 -415.14707 0 9561 -415.14763 -415.14763 34.901729 5.6950182 41.890975 57.119194 -415.14763 0 Loop time of 0.0355361 on 1 procs for 8 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14707324 -415.147626879 -415.147626879 Force two-norm initial, final = 0.0870758 0.101547 Force max component initial, final = 0.0438032 0.0689368 Final line search alpha, max atom move = 7.88383e-07 5.43486e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026385 | 0.026385 | 0.026385 | 0.0 | 74.25 Neigh | 0.0049438 | 0.0049438 | 0.0049438 | 0.0 | 13.91 Comm | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002938 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9561 -415.1338 -415.1338 81.378034 74.247658 57.555421 112.33102 -415.1338 0 9563 -415.1338 -415.1338 77.161353 70.11295 53.611826 107.75928 -415.1338 0 Loop time of 0.0237222 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133800091 -415.133800717 -415.133800717 Force two-norm initial, final = 0.182157 0.173803 Force max component initial, final = 0.13556 0.130043 Final line search alpha, max atom move = 2.9334e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018472 | 0.018472 | 0.018472 | 0.0 | 77.87 Neigh | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 9.86 Comm | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002135 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9563 -415.11149 -415.11149 140.36373 121.54856 85.494287 214.04835 -415.11149 0 9564 -415.11149 -415.11149 140.36373 121.54856 85.494287 214.04835 -415.11149 0 Loop time of 0.0182121 on 1 procs for 1 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111487897 -415.111487897 -415.111487897 Force two-norm initial, final = 0.323771 0.323771 Force max component initial, final = 0.258313 0.258313 Final line search alpha, max atom move = 7.38386e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01535 | 0.01535 | 0.01535 | 0.0 | 84.28 Neigh | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 4.72 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001458 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9564 -415.08105 -415.08105 194.04744 116.03746 115.07449 351.03036 -415.08105 0 9565 -415.08105 -415.08105 194.04744 116.03746 115.07449 351.03036 -415.08105 0 Loop time of 0.0228939 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.081047986 -415.081047986 -415.081047986 Force two-norm initial, final = 0.488259 0.488259 Force max component initial, final = 0.423623 0.423623 Final line search alpha, max atom move = 4.50247e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018934 | 0.018934 | 0.018934 | 0.0 | 82.70 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 4.76 Comm | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.13 Other | | 0.002148 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9565 -415.04318 -415.04318 237.19359 63.086807 131.40955 517.08441 -415.04318 0 9566 -415.04318 -415.04318 237.19359 63.086807 131.40955 517.08441 -415.04318 0 Loop time of 0.0193141 on 1 procs for 1 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.043182007 -415.043182007 -415.043182007 Force two-norm initial, final = 0.685145 0.685145 Force max component initial, final = 0.624017 0.624017 Final line search alpha, max atom move = 1.52828e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015931 | 0.015931 | 0.015931 | 0.0 | 82.48 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 5.69 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001675 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9566 -414.99957 -414.99957 295.15907 24.938619 132.88285 727.65573 -414.99957 0 9577 -415.00832 -415.00832 97.574403 120.55562 123.74267 48.424914 -415.00832 0 Loop time of 0.0444491 on 1 procs for 11 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.999569226 -415.008319656 -415.008319656 Force two-norm initial, final = 0.947973 0.24303 Force max component initial, final = 0.878134 0.149425 Final line search alpha, max atom move = 1.00695e-07 1.50463e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028299 | 0.028299 | 0.028299 | 0.0 | 63.67 Neigh | 0.011229 | 0.011229 | 0.011229 | 0.0 | 25.26 Comm | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003192 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9577 -414.99052 -414.99052 130.43733 122.89117 75.194689 193.22613 -414.99052 0 9578 -414.99052 -414.99052 130.43733 122.89117 75.194689 193.22613 -414.99052 0 Loop time of 0.0197768 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990524303 -414.990524303 -414.990524303 Force two-norm initial, final = 0.313278 0.313278 Force max component initial, final = 0.233286 0.233286 Final line search alpha, max atom move = 8.17602e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016697 | 0.016697 | 0.016697 | 0.0 | 84.43 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 3.64 Comm | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001748 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9578 -414.94703 -414.94703 235.05078 172.12642 66.07037 466.95554 -414.94703 0 9579 -414.94703 -414.94703 235.05078 172.12642 66.07037 466.95554 -414.94703 0 Loop time of 0.0230479 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.947028241 -414.947028241 -414.947028241 Force two-norm initial, final = 0.631285 0.631285 Force max component initial, final = 0.563765 0.563765 Final line search alpha, max atom move = 1.69162e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018974 | 0.018974 | 0.018974 | 0.0 | 82.32 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 4.72 Comm | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.002249 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9579 -414.90554 -414.90554 380.75063 301.10017 58.534539 782.61718 -414.90554 0 9600 -414.9204 -414.9204 129.43119 14.252404 -57.846708 431.88788 -414.9204 0 9651 -414.92448 -414.92448 72.754037 40.300516 149.89118 28.070417 -414.92448 0 Loop time of 0.119061 on 1 procs for 72 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.905537992 -414.924481436 -414.924481436 Force two-norm initial, final = 1.05296 0.192338 Force max component initial, final = 0.944869 0.181259 Final line search alpha, max atom move = 1.71326e-07 3.10544e-08 Iterations, force evaluations = 72 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072001 | 0.072001 | 0.072001 | 0.0 | 60.47 Neigh | 0.034554 | 0.034554 | 0.034554 | 0.0 | 29.02 Comm | 0.0045841 | 0.0045841 | 0.0045841 | 0.0 | 3.85 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.10 Other | | 0.00777 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 78 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9651 -414.89835 -414.89835 223.91377 188.49818 153.20595 330.03717 -414.89835 0 9671 -414.90076 -414.90076 74.389413 26.341046 66.40551 130.42168 -414.90076 0 Loop time of 0.0475719 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.898352384 -414.900755935 -414.900755935 Force two-norm initial, final = 0.506615 0.185783 Force max component initial, final = 0.398828 0.157613 Final line search alpha, max atom move = 2.4203e-07 3.8147e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033033 | 0.033033 | 0.033033 | 0.0 | 69.44 Neigh | 0.0094113 | 0.0094113 | 0.0094113 | 0.0 | 19.78 Comm | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003443 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9671 -414.88133 -414.88133 196.4226 134.13799 74.681202 380.4486 -414.88133 0 9672 -414.88133 -414.88133 196.4226 134.13799 74.681202 380.4486 -414.88133 0 Loop time of 0.0209138 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881329827 -414.881329827 -414.881329827 Force two-norm initial, final = 0.503882 0.503882 Force max component initial, final = 0.459907 0.459907 Final line search alpha, max atom move = 4.14725e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017342 | 0.017342 | 0.017342 | 0.0 | 82.92 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 5.03 Comm | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.001864 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9672 -414.86594 -414.86594 281.58771 196.12421 81.777155 566.86177 -414.86594 0 9695 -414.87128 -414.87128 32.970657 -11.120796 6.5431488 103.48962 -414.87128 0 Loop time of 0.048449 on 1 procs for 23 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865941394 -414.871280103 -414.871280103 Force two-norm initial, final = 0.745573 0.139603 Force max component initial, final = 0.685254 0.125084 Final line search alpha, max atom move = 6.09942e-07 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029334 | 0.029334 | 0.029334 | 0.0 | 60.55 Neigh | 0.014258 | 0.014258 | 0.014258 | 0.0 | 29.43 Comm | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.002972 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9695 -414.86295 -414.86295 85.726831 25.856868 15.422959 215.90067 -414.86295 0 9696 -414.86295 -414.86295 85.726831 25.856868 15.422959 215.90067 -414.86295 0 Loop time of 0.0173581 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862945611 -414.862945611 -414.862945611 Force two-norm initial, final = 0.272119 0.272119 Force max component initial, final = 0.261146 0.261146 Final line search alpha, max atom move = 1.46075e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014654 | 0.014654 | 0.014654 | 0.0 | 84.42 Neigh | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 4.03 Comm | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001475 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9696 -414.86028 -414.86028 105.21632 44.229779 17.852085 253.56709 -414.86028 0 9700 -414.86033 -414.86033 53.763803 53.873541 47.990902 59.426966 -414.86033 0 9723 -414.86378 -414.86378 43.923244 6.5330834 85.074164 40.162485 -414.86378 0 Loop time of 0.0497541 on 1 procs for 27 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860283994 -414.863781286 -414.863781286 Force two-norm initial, final = 0.320761 0.137036 Force max component initial, final = 0.306706 0.10295 Final line search alpha, max atom move = 3.7054e-07 3.8147e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038074 | 0.038074 | 0.038074 | 0.0 | 76.52 Neigh | 0.0059495 | 0.0059495 | 0.0059495 | 0.0 | 11.96 Comm | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 3.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.004036 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9723 -414.86716 -414.86716 28.859721 10.655028 79.431274 -3.5071383 -414.86716 0 9724 -414.86716 -414.86716 28.859721 10.655028 79.431274 -3.5071383 -414.86716 0 Loop time of 0.0161891 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867155753 -414.867155753 -414.867155753 Force two-norm initial, final = 0.121968 0.121968 Force max component initial, final = 0.096101 0.096101 Final line search alpha, max atom move = 7.93893e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014306 | 0.014306 | 0.014306 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001431 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9724 -414.87568 -414.87568 -20.823107 -6.0061923 65.370397 -121.83353 -414.87568 0 9726 -414.87568 -414.87568 49.285359 54.836517 53.789883 39.229677 -414.87568 0 Loop time of 0.0166571 on 1 procs for 2 steps with 116 atoms 120.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875676156 -414.875679076 -414.875679076 Force two-norm initial, final = 0.183846 0.128792 Force max component initial, final = 0.147402 0.0663382 Final line search alpha, max atom move = 3.97672e-07 2.63809e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013649 | 0.013649 | 0.013649 | 0.0 | 81.94 Neigh | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 6.96 Comm | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001313 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9726 -414.88787 -414.88787 -34.164701 7.7197049 33.888515 -144.10232 -414.88787 0 9756 -414.89028 -414.89028 50.710947 -95.204142 158.24307 89.093919 -414.89028 0 Loop time of 0.059222 on 1 procs for 30 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887872108 -414.890277874 -414.890277874 Force two-norm initial, final = 0.207012 0.253044 Force max component initial, final = 0.174325 0.191413 Final line search alpha, max atom move = 9.83225e-08 1.88202e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03862 | 0.03862 | 0.03862 | 0.0 | 65.21 Neigh | 0.013973 | 0.013973 | 0.013973 | 0.0 | 23.59 Comm | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.004406 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9756 -414.9062 -414.9062 -61.717007 -178.53426 139.23471 -145.85147 -414.9062 0 9759 -414.9063 -414.9063 73.630632 45.018668 127.21068 48.662546 -414.9063 0 Loop time of 0.0212688 on 1 procs for 3 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.906199443 -414.906300412 -414.906300412 Force two-norm initial, final = 0.336664 0.193177 Force max component initial, final = 0.215927 0.153793 Final line search alpha, max atom move = 2.48042e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01813 | 0.01813 | 0.01813 | 0.0 | 85.24 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 3.43 Comm | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001761 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9759 -414.92445 -414.92445 -64.775814 -80.479564 109.73328 -223.58116 -414.92445 0 9770 -414.92731 -414.92731 44.825818 50.678957 17.619482 66.179016 -414.92731 0 Loop time of 0.030344 on 1 procs for 11 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924450338 -414.927314593 -414.927314593 Force two-norm initial, final = 0.354374 0.127099 Force max component initial, final = 0.270356 0.0800364 Final line search alpha, max atom move = 4.26172e-07 3.41093e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022334 | 0.022334 | 0.022334 | 0.0 | 73.60 Neigh | 0.0047297 | 0.0047297 | 0.0047297 | 0.0 | 15.59 Comm | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002228 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9770 -414.951 -414.951 -111.02712 -102.98123 7.4177402 -237.51786 -414.951 0 9781 -414.95475 -414.95475 30.242741 -87.393595 73.004403 105.11742 -414.95475 0 Loop time of 0.0369978 on 1 procs for 11 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.951001519 -414.954747309 -414.954747309 Force two-norm initial, final = 0.339654 0.198578 Force max component initial, final = 0.287124 0.1271 Final line search alpha, max atom move = 3.07327e-07 3.90612e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026694 | 0.026694 | 0.026694 | 0.0 | 72.15 Neigh | 0.0061557 | 0.0061557 | 0.0061557 | 0.0 | 16.64 Comm | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.00283 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9781 -414.98446 -414.98446 -114.13066 -212.11435 70.691721 -200.96937 -414.98446 0 9799 -414.9887 -414.9887 8.2276708 -4.1452714 2.5244452 26.303839 -414.9887 0 Loop time of 0.0431399 on 1 procs for 18 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984463138 -414.988701989 -414.988701989 Force two-norm initial, final = 0.387925 0.0729069 Force max component initial, final = 0.256325 0.0317887 Final line search alpha, max atom move = 1.20002e-06 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028694 | 0.028694 | 0.028694 | 0.0 | 66.51 Neigh | 0.0099752 | 0.0099752 | 0.0099752 | 0.0 | 23.12 Comm | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002849 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9799 -415.02275 -415.02275 -95.411248 -37.300584 4.3105355 -253.24369 -415.02275 0 9800 -415.02289 -415.02289 86.661533 120.2144 141.75747 -1.9872652 -415.02289 0 9808 -415.0244 -415.0244 28.344293 -7.2649598 46.735305 45.562533 -415.0244 0 Loop time of 0.0367548 on 1 procs for 9 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.022745499 -415.024400962 -415.024400962 Force two-norm initial, final = 0.332239 0.108052 Force max component initial, final = 0.305926 0.0564406 Final line search alpha, max atom move = 6.75878e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02505 | 0.02505 | 0.02505 | 0.0 | 68.15 Neigh | 0.0076346 | 0.0076346 | 0.0076346 | 0.0 | 20.77 Comm | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 3.50 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002737 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9808 -415.05644 -415.05644 -44.825288 17.370968 44.477745 -196.32458 -415.05644 0 9819 -415.05909 -415.05909 64.795244 64.036822 62.323744 68.025165 -415.05909 0 Loop time of 0.029108 on 1 procs for 11 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.056438636 -415.059086896 -415.059086896 Force two-norm initial, final = 0.270491 0.163762 Force max component initial, final = 0.237111 0.0821721 Final line search alpha, max atom move = 2.57157e-07 2.11311e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019881 | 0.019881 | 0.019881 | 0.0 | 68.30 Neigh | 0.0063934 | 0.0063934 | 0.0063934 | 0.0 | 21.96 Comm | 0.00105 | 0.00105 | 0.00105 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.001767 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9819 -415.08683 -415.08683 -13.837025 68.706086 49.595271 -159.81243 -415.08683 0 9846 -415.09221 -415.09221 21.91272 19.772415 13.498678 32.467068 -415.09221 0 Loop time of 0.0667729 on 1 procs for 27 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08683236 -415.092208091 -415.092208091 Force two-norm initial, final = 0.246673 0.0717394 Force max component initial, final = 0.192968 0.0392164 Final line search alpha, max atom move = 1.15266e-06 4.52031e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042703 | 0.042703 | 0.042703 | 0.0 | 63.95 Neigh | 0.01685 | 0.01685 | 0.01685 | 0.0 | 25.23 Comm | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004671 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9846 -415.11475 -415.11475 -85.476924 -48.923188 -8.3936218 -199.11396 -415.11475 0 9860 -415.11649 -415.11649 57.97004 19.903229 -79.285771 233.29266 -415.11649 0 Loop time of 0.045836 on 1 procs for 14 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114751473 -415.116485049 -415.116485049 Force two-norm initial, final = 0.265335 0.310367 Force max component initial, final = 0.240378 0.281763 Final line search alpha, max atom move = 6.72228e-08 1.89409e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031733 | 0.031733 | 0.031733 | 0.0 | 69.23 Neigh | 0.0091834 | 0.0091834 | 0.0091834 | 0.0 | 20.04 Comm | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.10 Other | | 0.003267 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9860 -415.13231 -415.13231 -61.010417 -106.16555 -96.98327 20.117567 -415.13231 0 9868 -415.13355 -415.13355 17.890925 -8.0364234 0.64140252 61.067795 -415.13355 0 Loop time of 0.033916 on 1 procs for 8 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132308062 -415.133554889 -415.133554889 Force two-norm initial, final = 0.211815 0.1071 Force max component initial, final = 0.128134 0.0736936 Final line search alpha, max atom move = 1.01939e-06 7.51227e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024733 | 0.024733 | 0.024733 | 0.0 | 72.92 Neigh | 0.0054631 | 0.0054631 | 0.0054631 | 0.0 | 16.11 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.002585 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9868 -415.14174 -415.14174 -74.109263 -133.8137 7.8311025 -96.345195 -415.14174 0 9871 -415.14178 -415.14178 20.733144 5.0340378 42.481868 14.683526 -415.14178 0 Loop time of 0.021023 on 1 procs for 3 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141740157 -415.141783905 -415.141783905 Force two-norm initial, final = 0.219778 0.107452 Force max component initial, final = 0.16148 0.0512545 Final line search alpha, max atom move = 7.44266e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018794 | 0.018794 | 0.018794 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001688 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9871 -415.14144 -415.14144 -15.79177 -72.76176 85.08588 -59.69943 -415.14144 0 9900 -415.14527 -415.14527 -18.42037 -23.70771 5.2765662 -36.829967 -415.14527 0 9911 -415.14677 -415.14677 33.190774 37.589418 12.155502 49.827401 -415.14677 0 Loop time of 0.091188 on 1 procs for 40 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14143738 -415.146771862 -415.146771862 Force two-norm initial, final = 0.183435 0.101136 Force max component initial, final = 0.102664 0.0601341 Final line search alpha, max atom move = 6.34365e-07 3.8147e-08 Iterations, force evaluations = 40 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06065 | 0.06065 | 0.06065 | 0.0 | 66.51 Neigh | 0.020474 | 0.020474 | 0.020474 | 0.0 | 22.45 Comm | 0.0032172 | 0.0032172 | 0.0032172 | 0.0 | 3.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.006746 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9911 -415.13804 -415.13804 44.044499 7.1595419 87.256721 37.717234 -415.13804 0 9913 -415.13804 -415.13804 3.4489793 -25.869202 36.76674 -0.55060008 -415.13804 0 Loop time of 0.0164251 on 1 procs for 2 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138039925 -415.138044511 -415.138044511 Force two-norm initial, final = 0.132818 0.0856768 Force max component initial, final = 0.10526 0.0443535 Final line search alpha, max atom move = 8.60067e-07 3.8147e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014688 | 0.014688 | 0.014688 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001274 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9913 -415.1211 -415.1211 52.127124 -24.527463 117.45805 63.450782 -415.1211 0 9914 -415.1211 -415.1211 52.127124 -24.527463 117.45805 63.450782 -415.1211 0 Loop time of 0.0191729 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121104219 -415.121104219 -415.121104219 Force two-norm initial, final = 0.185135 0.185135 Force max component initial, final = 0.141701 0.141701 Final line search alpha, max atom move = 2.69208e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016803 | 0.016803 | 0.016803 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001828 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9914 -415.09739 -415.09739 128.25829 10.586904 179.7783 194.40967 -415.09739 0 9929 -415.09903 -415.09903 4.5660206 -18.884285 17.338495 15.243852 -415.09903 0 Loop time of 0.0553691 on 1 procs for 15 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097393048 -415.099029709 -415.099029709 Force two-norm initial, final = 0.348235 0.0656487 Force max component initial, final = 0.234534 0.0227894 Final line search alpha, max atom move = 1.67389e-06 3.8147e-08 Iterations, force evaluations = 15 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04005 | 0.04005 | 0.04005 | 0.0 | 72.33 Neigh | 0.0090215 | 0.0090215 | 0.0090215 | 0.0 | 16.29 Comm | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.004319 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -415.07251 -415.07251 109.62312 78.163254 44.660504 206.04561 -415.07251 0 9930 -415.07251 -415.07251 109.62312 78.163254 44.660504 206.04561 -415.07251 0 Loop time of 0.019825 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.072512191 -415.072512191 -415.072512191 Force two-norm initial, final = 0.288523 0.288523 Force max component initial, final = 0.248624 0.248624 Final line search alpha, max atom move = 7.67161e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016446 | 0.016446 | 0.016446 | 0.0 | 82.96 Neigh | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 5.72 Comm | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001653 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9930 -415.04451 -415.04451 229.79572 213.34379 35.412936 440.63043 -415.04451 0 9949 -415.04922 -415.04922 38.112933 128.76659 -2.9577293 -11.470062 -415.04922 0 Loop time of 0.048512 on 1 procs for 19 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.044512554 -415.049222458 -415.049222458 Force two-norm initial, final = 0.618114 0.16328 Force max component initial, final = 0.531686 0.15545 Final line search alpha, max atom move = 2.44184e-07 3.79584e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034134 | 0.034134 | 0.034134 | 0.0 | 70.36 Neigh | 0.0090475 | 0.0090475 | 0.0090475 | 0.0 | 18.65 Comm | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003638 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9949 -415.02575 -415.02575 133.61455 245.30338 -52.336755 207.87703 -415.02575 0 9964 -415.02712 -415.02712 50.319373 84.657538 -22.718332 89.018914 -415.02712 0 Loop time of 0.0434539 on 1 procs for 15 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.025745714 -415.027115774 -415.027115774 Force two-norm initial, final = 0.401755 0.156112 Force max component initial, final = 0.296116 0.107457 Final line search alpha, max atom move = 3.54997e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030987 | 0.030987 | 0.030987 | 0.0 | 71.31 Neigh | 0.0076191 | 0.0076191 | 0.0076191 | 0.0 | 17.53 Comm | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003353 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9964 -415.00705 -415.00705 100.14585 128.35784 -96.211412 268.29113 -415.00705 0 9966 -415.00705 -415.00705 -151.15135 -140.81192 -236.83259 -75.80955 -415.00705 0 Loop time of 0.018919 on 1 procs for 2 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.00705143 -415.007052022 -415.007052022 Force two-norm initial, final = 0.385187 0.353848 Force max component initial, final = 0.323928 0.286076 Final line search alpha, max atom move = 9.60306e-08 2.74721e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016023 | 0.016023 | 0.016023 | 0.0 | 84.69 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 3.93 Comm | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001576 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9966 -414.99065 -414.99065 -142.00681 -166.67182 -317.22229 57.87369 -414.99065 0 9968 -414.99073 -414.99073 86.181118 72.513993 -23.157177 209.18654 -414.99073 0 Loop time of 0.0168269 on 1 procs for 2 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990649687 -414.99073124 -414.99073124 Force two-norm initial, final = 0.451416 0.289188 Force max component initial, final = 0.383139 0.252568 Final line search alpha, max atom move = 6.97049e-08 1.76052e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014371 | 0.014371 | 0.014371 | 0.0 | 85.41 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.35 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001243 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9968 -414.97944 -414.97944 79.995163 21.279064 -90.678685 309.38511 -414.97944 0 9969 -414.97944 -414.97944 79.995163 21.279064 -90.678685 309.38511 -414.97944 0 Loop time of 0.0160809 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.979442987 -414.979442987 -414.979442987 Force two-norm initial, final = 0.409241 0.409241 Force max component initial, final = 0.373561 0.373561 Final line search alpha, max atom move = 5.10586e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013647 | 0.013647 | 0.013647 | 0.0 | 84.87 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.61 Comm | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001221 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9969 -414.97433 -414.97433 85.971885 -10.017998 -128.08906 396.02271 -414.97433 0 9972 -414.97444 -414.97444 52.139268 40.765168 24.353009 91.299628 -414.97444 0 Loop time of 0.0190339 on 1 procs for 3 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974332351 -414.974444111 -414.974444111 Force two-norm initial, final = 0.520411 0.182622 Force max component initial, final = 0.478169 0.110185 Final line search alpha, max atom move = 2.68803e-07 2.96182e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015212 | 0.015212 | 0.015212 | 0.0 | 79.92 Neigh | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 9.30 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001425 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9972 -414.97601 -414.97601 82.012867 55.825804 24.964303 165.24849 -414.97601 0 9973 -414.97601 -414.97601 82.012867 55.825804 24.964303 165.24849 -414.97601 0 Loop time of 0.0160429 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.976007736 -414.976007736 -414.976007736 Force two-norm initial, final = 0.255586 0.255586 Force max component initial, final = 0.19954 0.19954 Final line search alpha, max atom move = 1.91175e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013511 | 0.013511 | 0.013511 | 0.0 | 84.22 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.41 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001327 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9973 -414.98413 -414.98413 136.56014 118.29656 64.738975 226.64487 -414.98413 0 9974 -414.98413 -414.98413 136.56014 118.29656 64.738975 226.64487 -414.98413 0 Loop time of 0.0198231 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984125111 -414.984125111 -414.984125111 Force two-norm initial, final = 0.350514 0.350514 Force max component initial, final = 0.273677 0.273677 Final line search alpha, max atom move = 6.96935e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016776 | 0.016776 | 0.016776 | 0.0 | 84.63 Neigh | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 3.50 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001745 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9974 -414.99827 -414.99827 200.54333 204.52086 136.90407 260.20507 -414.99827 0 9975 -414.99827 -414.99827 200.54333 204.52086 136.90407 260.20507 -414.99827 0 Loop time of 0.021908 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.998269 -414.998269 -414.998269 Force two-norm initial, final = 0.456089 0.456089 Force max component initial, final = 0.314201 0.314201 Final line search alpha, max atom move = 3.03524e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01839 | 0.01839 | 0.01839 | 0.0 | 83.94 Neigh | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 3.89 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001967 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9975 -415.01728 -415.01728 245.07195 269.54188 224.96482 240.70915 -415.01728 0 9976 -415.01728 -415.01728 245.07195 269.54188 224.96482 240.70915 -415.01728 0 Loop time of 0.022882 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.017279345 -415.017279345 -415.017279345 Force two-norm initial, final = 0.530155 0.530155 Force max component initial, final = 0.325475 0.325475 Final line search alpha, max atom move = 2.9301e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018783 | 0.018783 | 0.018783 | 0.0 | 82.09 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 4.74 Comm | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.14 Other | | 0.002219 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9976 -415.03952 -415.03952 241.50845 265.34396 310.5668 148.61459 -415.03952 0 9977 -415.03952 -415.03952 241.50845 265.34396 310.5668 148.61459 -415.03952 0 Loop time of 0.0178051 on 1 procs for 1 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039518037 -415.039518037 -415.039518037 Force two-norm initial, final = 0.534174 0.534174 Force max component initial, final = 0.375014 0.375014 Final line search alpha, max atom move = 2.54304e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015979 | 0.015979 | 0.015979 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.00133 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9977 -415.06323 -415.06323 177.3662 172.6418 375.35922 -15.902421 -415.06323 0 9986 -415.06417 -415.06417 44.286286 39.855747 26.200098 66.803013 -415.06417 0 Loop time of 0.03339 on 1 procs for 9 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.063225112 -415.064170702 -415.064170702 Force two-norm initial, final = 0.504532 0.120144 Force max component initial, final = 0.453251 0.080707 Final line search alpha, max atom move = 6.36602e-07 5.13782e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024637 | 0.024637 | 0.024637 | 0.0 | 73.78 Neigh | 0.0048552 | 0.0048552 | 0.0048552 | 0.0 | 14.54 Comm | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002707 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9986 -415.08784 -415.08784 -64.327781 -108.23569 58.45281 -143.20046 -415.08784 0 9988 -415.08799 -415.08799 62.744127 39.641358 130.74585 17.845167 -415.08799 0 Loop time of 0.0193059 on 1 procs for 2 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.087841553 -415.087988879 -415.087988879 Force two-norm initial, final = 0.23953 0.181781 Force max component initial, final = 0.172946 0.157868 Final line search alpha, max atom move = 2.00267e-07 3.16158e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016357 | 0.016357 | 0.016357 | 0.0 | 84.72 Neigh | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 3.62 Comm | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001651 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988 -415.11022 -415.11022 -54.690366 -97.990145 127.27771 -193.35867 -415.11022 0 9991 -415.11036 -415.11036 38.669692 33.126465 56.067759 26.814852 -415.11036 0 Loop time of 0.027266 on 1 procs for 3 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110222011 -415.110362105 -415.110362105 Force two-norm initial, final = 0.330997 0.156033 Force max component initial, final = 0.233482 0.0676746 Final line search alpha, max atom move = 2.81841e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022852 | 0.022852 | 0.022852 | 0.0 | 83.81 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 3.89 Comm | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002533 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9991 -415.12911 -415.12911 -63.860292 -54.250799 19.254912 -156.58499 -415.12911 0 10000 -415.13276 -415.13276 52.016012 83.868098 99.639391 -27.459452 -415.13276 0 10003 -415.13285 -415.13285 48.793717 33.838249 28.155282 84.387621 -415.13285 0 Loop time of 0.03475 on 1 procs for 12 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129107488 -415.132852016 -415.132852016 Force two-norm initial, final = 0.276708 0.127947 Force max component initial, final = 0.189052 0.101891 Final line search alpha, max atom move = 4.66259e-07 4.75078e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023825 | 0.023825 | 0.023825 | 0.0 | 68.56 Neigh | 0.0070698 | 0.0070698 | 0.0070698 | 0.0 | 20.34 Comm | 0.001271 | 0.001271 | 0.001271 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.26 Other | | 0.002475 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10003 -415.14767 -415.14767 -38.089804 -6.7519555 -36.886804 -70.630653 -415.14767 0 10011 -415.14874 -415.14874 85.608944 -10.281432 116.33597 150.77229 -415.14874 0 Loop time of 0.0271461 on 1 procs for 8 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147673997 -415.148736247 -415.148736247 Force two-norm initial, final = 0.128982 0.23495 Force max component initial, final = 0.0852583 0.182 Final line search alpha, max atom move = 2.09599e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021247 | 0.021247 | 0.021247 | 0.0 | 78.27 Neigh | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 10.63 Comm | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.002136 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10011 -415.15677 -415.15677 19.321187 -23.610532 45.011123 36.562969 -415.15677 0 10012 -415.15677 -415.15677 19.321187 -23.610532 45.011123 36.562969 -415.15677 0 Loop time of 0.0165322 on 1 procs for 1 steps with 116 atoms 121.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15676577 -415.15676577 -415.15676577 Force two-norm initial, final = 0.0928486 0.0928486 Force max component initial, final = 0.0543224 0.0543224 Final line search alpha, max atom move = 1.40447e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013521 | 0.013521 | 0.013521 | 0.0 | 81.79 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 6.56 Comm | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001416 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10012 -415.15614 -415.15614 -1.6140823 6.2845316 -4.0163455 -7.1104331 -415.15614 0 10015 -415.15628 -415.15628 -2.4950098 -136.95278 35.126066 94.341686 -415.15628 0 Loop time of 0.0282619 on 1 procs for 3 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156144857 -415.156275086 -415.156275086 Force two-norm initial, final = 0.0595469 0.210892 Force max component initial, final = 0.0114884 0.165238 Final line search alpha, max atom move = 2.54768e-07 4.20972e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022781 | 0.022781 | 0.022781 | 0.0 | 80.61 Neigh | 0.002141 | 0.002141 | 0.002141 | 0.0 | 7.58 Comm | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002436 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10015 -415.14671 -415.14671 30.446984 -56.759578 20.385591 127.71494 -415.14671 0 10016 -415.14671 -415.14671 30.446984 -56.759578 20.385591 127.71494 -415.14671 0 Loop time of 0.019762 on 1 procs for 1 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146714326 -415.146714326 -415.146714326 Force two-norm initial, final = 0.1759 0.1759 Force max component initial, final = 0.154134 0.154134 Final line search alpha, max atom move = 2.47492e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01635 | 0.01635 | 0.01635 | 0.0 | 82.73 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 5.46 Comm | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.00173 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10016 -415.12827 -415.12827 98.515305 36.832456 32.442105 226.27135 -415.12827 0 10017 -415.12827 -415.12827 98.515305 36.832456 32.442105 226.27135 -415.12827 0 Loop time of 0.021055 on 1 procs for 1 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128271729 -415.128271729 -415.128271729 Force two-norm initial, final = 0.287421 0.287421 Force max component initial, final = 0.273079 0.273079 Final line search alpha, max atom move = 1.39692e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017788 | 0.017788 | 0.017788 | 0.0 | 84.48 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 3.41 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001921 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10017 -415.10125 -415.10125 168.51013 88.086932 53.017044 364.42642 -415.10125 0 10018 -415.10125 -415.10125 168.51013 88.086932 53.017044 364.42642 -415.10125 0 Loop time of 0.0190861 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101245317 -415.101245317 -415.101245317 Force two-norm initial, final = 0.474307 0.474307 Force max component initial, final = 0.439813 0.439813 Final line search alpha, max atom move = 4.33673e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015807 | 0.015807 | 0.015807 | 0.0 | 82.82 Neigh | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 5.76 Comm | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001589 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10018 -415.06601 -415.06601 218.62266 65.144519 66.673976 524.04948 -415.06601 0 10019 -415.06601 -415.06601 218.62266 65.144519 66.673976 524.04948 -415.06601 0 Loop time of 0.017581 on 1 procs for 1 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066011746 -415.066011746 -415.066011746 Force two-norm initial, final = 0.673587 0.673587 Force max component initial, final = 0.632456 0.632456 Final line search alpha, max atom move = 1.50789e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014543 | 0.014543 | 0.014543 | 0.0 | 82.72 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 6.38 Comm | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001383 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10019 -415.02332 -415.02332 256.25201 -9.704012 68.51472 709.94532 -415.02332 0 10029 -415.03032 -415.03032 25.112032 -32.639263 -9.0250972 117.00046 -415.03032 0 Loop time of 0.0299239 on 1 procs for 10 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.023324143 -415.030320743 -415.030320743 Force two-norm initial, final = 0.908503 0.181493 Force max component initial, final = 0.856807 0.141154 Final line search alpha, max atom move = 2.70251e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021918 | 0.021918 | 0.021918 | 0.0 | 73.24 Neigh | 0.0048022 | 0.0048022 | 0.0048022 | 0.0 | 16.05 Comm | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.00217 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 11 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10029 -414.98762 -414.98762 85.616606 -67.031471 -16.480672 340.36196 -414.98762 0 10030 -414.98762 -414.98762 85.616606 -67.031471 -16.480672 340.36196 -414.98762 0 Loop time of 0.019563 on 1 procs for 1 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.987619065 -414.987619065 -414.987619065 Force two-norm initial, final = 0.437168 0.437168 Force max component initial, final = 0.410945 0.410945 Final line search alpha, max atom move = 4.64137e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016521 | 0.016521 | 0.016521 | 0.0 | 84.45 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 3.99 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001696 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10030 -414.96968 -414.96968 120.37184 -68.342077 -55.78686 485.24444 -414.96968 0 10033 -414.96979 -414.96979 59.321025 36.173033 36.009739 105.7803 -414.96979 0 Loop time of 0.0228779 on 1 procs for 3 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.969676358 -414.969789351 -414.969789351 Force two-norm initial, final = 0.615124 0.208967 Force max component initial, final = 0.585873 0.127647 Final line search alpha, max atom move = 2.21371e-07 2.82574e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018694 | 0.018694 | 0.018694 | 0.0 | 81.71 Neigh | 0.00139 | 0.00139 | 0.00139 | 0.0 | 6.08 Comm | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.00206 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10033 -414.92252 -414.92252 172.5106 77.193588 35.419893 404.91831 -414.92252 0 10034 -414.92252 -414.92252 172.5106 77.193588 35.419893 404.91831 -414.92252 0 Loop time of 0.019155 on 1 procs for 1 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92252401 -414.92252401 -414.92252401 Force two-norm initial, final = 0.56038 0.56038 Force max component initial, final = 0.488943 0.488943 Final line search alpha, max atom move = 3.90097e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016008 | 0.016008 | 0.016008 | 0.0 | 83.57 Neigh | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 4.89 Comm | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.00162 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10034 -414.87811 -414.87811 334.91023 208.95521 46.044058 749.73142 -414.87811 0 10088 -414.90557 -414.90557 35.48207 -3.2519769 67.318093 42.380093 -414.90557 0 Loop time of 0.0902371 on 1 procs for 54 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.878106093 -414.905570594 -414.905570594 Force two-norm initial, final = 1.0144 0.105156 Force max component initial, final = 0.905308 0.0814082 Final line search alpha, max atom move = 8.83381e-07 7.19145e-08 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053807 | 0.053807 | 0.053807 | 0.0 | 59.63 Neigh | 0.027225 | 0.027225 | 0.027225 | 0.0 | 30.17 Comm | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.05 Other | | 0.00556 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 66 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10088 -414.88114 -414.88114 207.01158 155.75322 96.812299 368.46922 -414.88114 0 10100 -414.88356 -414.88356 -260.95019 -364.52599 -409.77683 -8.5477518 -414.88356 0 10105 -414.88378 -414.88378 86.960153 57.717787 29.036448 174.12622 -414.88378 0 Loop time of 0.0510318 on 1 procs for 17 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881144233 -414.883775722 -414.883775722 Force two-norm initial, final = 0.509792 0.229814 Force max component initial, final = 0.445381 0.210467 Final line search alpha, max atom move = 1.81249e-07 3.8147e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03324 | 0.03324 | 0.03324 | 0.0 | 65.14 Neigh | 0.012151 | 0.012151 | 0.012151 | 0.0 | 23.81 Comm | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 3.70 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003697 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10105 -414.86663 -414.86663 228.54959 181.03969 60.410006 444.19908 -414.86663 0 10122 -414.86984 -414.86984 59.734946 80.094196 64.089514 35.021129 -414.86984 0 Loop time of 0.046957 on 1 procs for 17 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86663284 -414.869836522 -414.869836522 Force two-norm initial, final = 0.594868 0.148253 Force max component initial, final = 0.537086 0.0968872 Final line search alpha, max atom move = 3.15643e-07 3.05817e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028996 | 0.028996 | 0.028996 | 0.0 | 61.75 Neigh | 0.012929 | 0.012929 | 0.012929 | 0.0 | 27.53 Comm | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.00319 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10122 -414.85864 -414.85864 162.00832 162.91988 90.116304 232.98879 -414.85864 0 10123 -414.85864 -414.85864 162.00832 162.91988 90.116304 232.98879 -414.85864 0 Loop time of 0.0225179 on 1 procs for 1 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858643312 -414.858643312 -414.858643312 Force two-norm initial, final = 0.378425 0.378425 Force max component initial, final = 0.281821 0.281821 Final line search alpha, max atom move = 6.76794e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018823 | 0.018823 | 0.018823 | 0.0 | 83.59 Neigh | 0.00088 | 0.00088 | 0.00088 | 0.0 | 3.91 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.002088 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10123 -414.85158 -414.85158 223.92859 210.68906 106.16616 354.93056 -414.85158 0 10141 -414.85559 -414.85559 60.548225 86.085869 81.860053 13.698754 -414.85559 0 Loop time of 0.0458059 on 1 procs for 18 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.851582561 -414.855585331 -414.855585331 Force two-norm initial, final = 0.536533 0.172524 Force max component initial, final = 0.429321 0.10417 Final line search alpha, max atom move = 3.66199e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031064 | 0.031064 | 0.031064 | 0.0 | 67.82 Neigh | 0.0095572 | 0.0095572 | 0.0095572 | 0.0 | 20.86 Comm | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003463 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10141 -414.85398 -414.85398 81.868533 109.55766 86.186264 49.86168 -414.85398 0 10143 -414.85399 -414.85399 68.499378 94.786729 72.101569 38.609834 -414.85399 0 Loop time of 0.022969 on 1 procs for 2 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853983855 -414.853986176 -414.853986176 Force two-norm initial, final = 0.206353 0.182873 Force max component initial, final = 0.132572 0.1147 Final line search alpha, max atom move = 3.32582e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020054 | 0.020054 | 0.020054 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.002239 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10143 -414.85707 -414.85707 49.156441 93.965245 63.31818 -9.8141015 -414.85707 0 10144 -414.85707 -414.85707 49.156441 93.965245 63.31818 -9.8141015 -414.85707 0 Loop time of 0.017055 on 1 procs for 1 steps with 116 atoms 117.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857067531 -414.857067531 -414.857067531 Force two-norm initial, final = 0.167281 0.167281 Force max component initial, final = 0.113706 0.113706 Final line search alpha, max atom move = 3.35487e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015029 | 0.015029 | 0.015029 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001543 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10144 -414.86433 -414.86433 -11.152551 64.554363 41.688453 -139.70047 -414.86433 0 10169 -414.86713 -414.86713 67.415706 29.512292 90.305868 82.428958 -414.86713 0 Loop time of 0.0523 on 1 procs for 25 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86432712 -414.86713012 -414.86713012 Force two-norm initial, final = 0.208629 0.157975 Force max component initial, final = 0.16905 0.109266 Final line search alpha, max atom move = 2.97498e-07 3.25065e-08 Iterations, force evaluations = 25 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038495 | 0.038495 | 0.038495 | 0.0 | 73.60 Neigh | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 15.08 Comm | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.11 Other | | 0.003998 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10169 -414.87691 -414.87691 -31.436149 -35.779653 58.045513 -116.57431 -414.87691 0 10171 -414.87694 -414.87694 54.704929 57.334696 81.037655 25.742435 -414.87694 0 Loop time of 0.0201259 on 1 procs for 2 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.876914453 -414.87693969 -414.87693969 Force two-norm initial, final = 0.174098 0.137869 Force max component initial, final = 0.141052 0.0980337 Final line search alpha, max atom move = 5.65577e-07 5.54456e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016692 | 0.016692 | 0.016692 | 0.0 | 82.94 Neigh | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 4.53 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.001864 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10171 -414.889 -414.889 -75.049548 -43.996202 42.075361 -223.2278 -414.889 0 10197 -414.89188 -414.89188 8.913211 6.7335903 13.045479 6.960564 -414.89188 0 Loop time of 0.0554879 on 1 procs for 26 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888998993 -414.891880514 -414.891880514 Force two-norm initial, final = 0.306275 0.0325629 Force max component initial, final = 0.270066 0.0157761 Final line search alpha, max atom move = 7.62939e-06 1.20362e-07 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035112 | 0.035112 | 0.035112 | 0.0 | 63.28 Neigh | 0.014382 | 0.014382 | 0.014382 | 0.0 | 25.92 Comm | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.07 Other | | 0.003764 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10197 -414.90956 -414.90956 -151.16397 -134.90728 -26.75687 -291.82777 -414.90956 0 10200 -414.90971 -414.90971 76.24951 67.308612 10.012151 151.42777 -414.90971 0 10209 -414.91105 -414.91105 88.214329 147.59329 145.43597 -28.386266 -414.91105 0 Loop time of 0.040195 on 1 procs for 12 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.909557549 -414.911046474 -414.911046474 Force two-norm initial, final = 0.402962 0.25493 Force max component initial, final = 0.352954 0.178469 Final line search alpha, max atom move = 1.60023e-07 2.85591e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028332 | 0.028332 | 0.028332 | 0.0 | 70.49 Neigh | 0.0073488 | 0.0073488 | 0.0073488 | 0.0 | 18.28 Comm | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 3.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.003031 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10209 -414.93462 -414.93462 -85.107553 -12.66796 112.2377 -354.8924 -414.93462 0 10234 -414.93847 -414.93847 49.856211 8.3362761 27.270342 113.96202 -414.93847 0 Loop time of 0.0517359 on 1 procs for 25 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934621755 -414.93846523 -414.93846523 Force two-norm initial, final = 0.467026 0.145229 Force max component initial, final = 0.429049 0.137838 Final line search alpha, max atom move = 5.53505e-07 7.62939e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034632 | 0.034632 | 0.034632 | 0.0 | 66.94 Neigh | 0.011741 | 0.011741 | 0.011741 | 0.0 | 22.69 Comm | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003405 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10234 -414.97036 -414.97036 -104.95758 -106.76205 7.7229916 -215.83368 -414.97036 0 10241 -414.97213 -414.97213 38.649341 111.34686 -134.26218 138.86334 -414.97213 0 Loop time of 0.0325389 on 1 procs for 7 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.970360317 -414.972130785 -414.972130785 Force two-norm initial, final = 0.310069 0.275648 Force max component initial, final = 0.260823 0.167846 Final line search alpha, max atom move = 9.33313e-08 1.56653e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026093 | 0.026093 | 0.026093 | 0.0 | 80.19 Neigh | 0.0027063 | 0.0027063 | 0.0027063 | 0.0 | 8.32 Comm | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002713 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10241 -415.00737 -415.00737 -67.893815 90.706068 -141.82474 -152.56277 -415.00737 0 10250 -415.01026 -415.01026 21.643976 24.944435 36.285284 3.7022109 -415.01026 0 Loop time of 0.0306799 on 1 procs for 9 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.007373092 -415.010259197 -415.010259197 Force two-norm initial, final = 0.297587 0.0911484 Force max component initial, final = 0.184309 0.0438367 Final line search alpha, max atom move = 1.19868e-06 5.25461e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022709 | 0.022709 | 0.022709 | 0.0 | 74.02 Neigh | 0.0046175 | 0.0046175 | 0.0046175 | 0.0 | 15.05 Comm | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002306 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10250 -415.04504 -415.04504 -50.441007 66.68471 33.699411 -251.70714 -415.04504 0 10270 -415.04928 -415.04928 28.915983 -23.16529 1.8957265 108.01751 -415.04928 0 Loop time of 0.0553238 on 1 procs for 20 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045043133 -415.049277383 -415.049277383 Force two-norm initial, final = 0.331959 0.148493 Force max component initial, final = 0.304012 0.130532 Final line search alpha, max atom move = 2.92242e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035459 | 0.035459 | 0.035459 | 0.0 | 64.09 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 25.28 Comm | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003773 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 27 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10270 -415.07966 -415.07966 -49.744213 -8.7867751 -4.9815913 -135.46427 -415.07966 0 10294 -415.08471 -415.08471 33.778587 29.92457 37.994508 33.416683 -415.08471 0 Loop time of 0.0515909 on 1 procs for 24 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.079657999 -415.084711556 -415.084711556 Force two-norm initial, final = 0.208604 0.0802829 Force max component initial, final = 0.163574 0.0458651 Final line search alpha, max atom move = 1.35103e-06 6.19652e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036464 | 0.036464 | 0.036464 | 0.0 | 70.68 Neigh | 0.0094786 | 0.0094786 | 0.0094786 | 0.0 | 18.37 Comm | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003819 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10294 -415.11115 -415.11115 -80.007108 -39.40515 24.601797 -225.21797 -415.11115 0 10300 -415.11182 -415.11182 37.957015 60.057086 144.81424 -91.000277 -415.11182 0 10306 -415.11228 -415.11228 61.809557 74.919485 102.64913 7.860061 -415.11228 0 Loop time of 0.0354352 on 1 procs for 12 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111154942 -415.112277773 -415.112277773 Force two-norm initial, final = 0.286818 0.162373 Force max component initial, final = 0.271875 0.123879 Final line search alpha, max atom move = 2.46554e-07 3.05428e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022802 | 0.022802 | 0.022802 | 0.0 | 64.35 Neigh | 0.0091233 | 0.0091233 | 0.0091233 | 0.0 | 25.75 Comm | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 3.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002146 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10306 -415.13133 -415.13133 -70.415704 -67.108565 90.975504 -235.11405 -415.13133 0 10314 -415.13266 -415.13266 -7.289085 -18.846374 -52.101957 49.081075 -415.13266 0 Loop time of 0.0274811 on 1 procs for 8 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131332384 -415.132657484 -415.132657484 Force two-norm initial, final = 0.333411 0.107445 Force max component initial, final = 0.283753 0.0628502 Final line search alpha, max atom move = 6.06839e-07 3.814e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020276 | 0.020276 | 0.020276 | 0.0 | 73.78 Neigh | 0.004406 | 0.004406 | 0.004406 | 0.0 | 16.03 Comm | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001869 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10314 -415.14429 -415.14429 -124.02932 -178.68265 -44.556226 -148.84907 -415.14429 0 10327 -415.14689 -415.14689 61.140555 62.781549 -4.0921017 124.73222 -415.14689 0 Loop time of 0.034797 on 1 procs for 13 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144294573 -415.146893625 -415.146893625 Force two-norm initial, final = 0.298812 0.17634 Force max component initial, final = 0.215617 0.150524 Final line search alpha, max atom move = 2.53428e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026347 | 0.026347 | 0.026347 | 0.0 | 75.72 Neigh | 0.0046873 | 0.0046873 | 0.0046873 | 0.0 | 13.47 Comm | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.12 Other | | 0.002661 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10327 -415.15056 -415.15056 -9.0445598 -58.60009 38.221435 -6.7550245 -415.15056 0 10330 -415.15059 -415.15059 5.0251037 18.534326 -8.1750373 4.7160221 -415.15059 0 Loop time of 0.020514 on 1 procs for 3 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150558334 -415.150588745 -415.150588745 Force two-norm initial, final = 0.105348 0.0671093 Force max component initial, final = 0.0706891 0.0223604 Final line search alpha, max atom move = 1.70601e-06 3.8147e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018217 | 0.018217 | 0.018217 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001678 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10330 -415.14513 -415.14513 -3.9163756 -39.902848 61.993046 -33.839326 -415.14513 0 10332 -415.14515 -415.14515 15.898204 30.576298 -10.825653 27.943966 -415.14515 0 Loop time of 0.0158291 on 1 procs for 2 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145131653 -415.145146719 -415.145146719 Force two-norm initial, final = 0.116577 0.0817711 Force max component initial, final = 0.0747805 0.0368861 Final line search alpha, max atom move = 1.56679e-06 5.7793e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014089 | 0.014089 | 0.014089 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001298 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10332 -415.13159 -415.13159 55.380246 27.40283 66.368288 72.369621 -415.13159 0 10334 -415.1316 -415.1316 6.7616547 -15.800792 14.381522 21.704235 -415.1316 0 Loop time of 0.020916 on 1 procs for 2 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131592076 -415.13159654 -415.13159654 Force two-norm initial, final = 0.139879 0.0760133 Force max component initial, final = 0.0872947 0.0261814 Final line search alpha, max atom move = 1.45703e-06 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016654 | 0.016654 | 0.016654 | 0.0 | 79.63 Neigh | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 9.53 Comm | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001624 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10334 -415.11155 -415.11155 85.919419 37.848467 75.246984 144.66281 -415.11155 0 10337 -415.11156 -415.11156 46.320264 3.4273054 35.992529 99.540957 -415.11156 0 Loop time of 0.0245349 on 1 procs for 3 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111548849 -415.111556584 -415.111556584 Force two-norm initial, final = 0.225871 0.162916 Force max component initial, final = 0.174509 0.12008 Final line search alpha, max atom move = 3.17678e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019135 | 0.019135 | 0.019135 | 0.0 | 77.99 Neigh | 0.002825 | 0.002825 | 0.002825 | 0.0 | 11.51 Comm | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.0018 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10337 -415.08739 -415.08739 158.94472 119.10232 66.044942 291.6869 -415.08739 0 10338 -415.08739 -415.08739 158.94472 119.10232 66.044942 291.6869 -415.08739 0 Loop time of 0.020056 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.087389983 -415.087389983 -415.087389983 Force two-norm initial, final = 0.422429 0.422429 Force max component initial, final = 0.351885 0.351885 Final line search alpha, max atom move = 5.42037e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016638 | 0.016638 | 0.016638 | 0.0 | 82.96 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 5.79 Comm | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001666 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10338 -415.06188 -415.06188 283.30721 262.52567 61.772118 525.62384 -415.06188 0 10353 -415.06773 -415.06773 14.176042 31.786414 -9.0689057 19.810618 -415.06773 0 Loop time of 0.0440369 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.061876436 -415.067729934 -415.067729934 Force two-norm initial, final = 0.753001 0.07196 Force max component initial, final = 0.634102 0.0383604 Final line search alpha, max atom move = 1.98887e-06 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031168 | 0.031168 | 0.031168 | 0.0 | 70.78 Neigh | 0.0073655 | 0.0073655 | 0.0073655 | 0.0 | 16.73 Comm | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.003948 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353 -415.04646 -415.04646 112.38458 144.55689 -47.654748 240.25161 -415.04646 0 10362 -415.04764 -415.04764 3.8002541 15.219257 -29.042392 25.223896 -415.04764 0 Loop time of 0.027102 on 1 procs for 9 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046456631 -415.047644732 -415.047644732 Force two-norm initial, final = 0.360782 0.083732 Force max component initial, final = 0.289973 0.0350679 Final line search alpha, max atom move = 9.90732e-07 3.47429e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020274 | 0.020274 | 0.020274 | 0.0 | 74.81 Neigh | 0.004065 | 0.004065 | 0.004065 | 0.0 | 15.00 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001877 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10362 -415.02995 -415.02995 58.541631 52.7314 -85.546016 208.43951 -415.02995 0 10363 -415.02995 -415.02995 58.541631 52.7314 -85.546016 208.43951 -415.02995 0 Loop time of 0.021723 on 1 procs for 1 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029946567 -415.029946567 -415.029946567 Force two-norm initial, final = 0.290391 0.290391 Force max component initial, final = 0.251631 0.251631 Final line search alpha, max atom move = 7.57994e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018136 | 0.018136 | 0.018136 | 0.0 | 83.49 Neigh | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 5.00 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001858 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10363 -415.01578 -415.01578 81.094816 27.937424 -141.01901 356.36603 -415.01578 0 10373 -415.01776 -415.01776 55.814003 46.605609 8.8335078 112.00289 -415.01776 0 Loop time of 0.032002 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.015780529 -415.017762093 -415.017762093 Force two-norm initial, final = 0.475045 0.165311 Force max component initial, final = 0.43021 0.135158 Final line search alpha, max atom move = 2.34383e-07 3.16788e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023787 | 0.023787 | 0.023787 | 0.0 | 74.33 Neigh | 0.004781 | 0.004781 | 0.004781 | 0.0 | 14.94 Comm | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002304 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10373 -415.00914 -415.00914 62.5061 7.9403504 -35.092285 214.67023 -415.00914 0 10374 -415.00914 -415.00914 62.5061 7.9403504 -35.092285 214.67023 -415.00914 0 Loop time of 0.016463 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.009135133 -415.009135133 -415.009135133 Force two-norm initial, final = 0.274046 0.274046 Force max component initial, final = 0.259192 0.259192 Final line search alpha, max atom move = 1.47176e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01354 | 0.01354 | 0.01354 | 0.0 | 82.25 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 6.88 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001303 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10374 -415.00583 -415.00583 77.994846 -12.103947 -55.30097 301.38945 -415.00583 0 10375 -415.00583 -415.00583 77.994846 -12.103947 -55.30097 301.38945 -415.00583 0 Loop time of 0.0213399 on 1 procs for 1 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.005830322 -415.005830322 -415.005830322 Force two-norm initial, final = 0.379091 0.379091 Force max component initial, final = 0.363897 0.363897 Final line search alpha, max atom move = 5.24145e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018029 | 0.018029 | 0.018029 | 0.0 | 84.48 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.33 Comm | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001975 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10375 -415.00819 -415.00819 110.76863 7.2198076 -49.735772 374.82186 -415.00819 0 10376 -415.00819 -415.00819 110.76863 7.2198076 -49.735772 374.82186 -415.00819 0 Loop time of 0.0168831 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.008192893 -415.008192893 -415.008192893 Force two-norm initial, final = 0.464474 0.464474 Force max component initial, final = 0.452559 0.452559 Final line search alpha, max atom move = 4.21458e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014094 | 0.014094 | 0.014094 | 0.0 | 83.48 Neigh | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 5.31 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001369 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -415.01613 -415.01613 158.75069 64.956524 -18.371939 429.66749 -415.01613 0 10377 -415.01613 -415.01613 158.75069 64.956524 -18.371939 429.66749 -415.01613 0 Loop time of 0.0181079 on 1 procs for 1 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.016131152 -415.016131152 -415.016131152 Force two-norm initial, final = 0.532429 0.532429 Force max component initial, final = 0.51878 0.51878 Final line search alpha, max atom move = 3.67661e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015419 | 0.015419 | 0.015419 | 0.0 | 85.15 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 3.98 Comm | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001413 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10377 -415.02912 -415.02912 210.53054 140.16167 36.502603 454.92734 -415.02912 0 10378 -415.02912 -415.02912 210.53054 140.16167 36.502603 454.92734 -415.02912 0 Loop time of 0.016326 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029119024 -415.029119024 -415.029119024 Force two-norm initial, final = 0.583127 0.583127 Force max component initial, final = 0.549278 0.549278 Final line search alpha, max atom move = 3.47246e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013776 | 0.013776 | 0.013776 | 0.0 | 84.38 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 4.50 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.00127 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10378 -415.04613 -415.04613 242.74794 192.74822 105.78484 429.71076 -415.04613 0 10379 -415.04613 -415.04613 242.74794 192.74822 105.78484 429.71076 -415.04613 0 Loop time of 0.020555 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046126018 -415.046126018 -415.046126018 Force two-norm initial, final = 0.5892 0.5892 Force max component initial, final = 0.518832 0.518832 Final line search alpha, max atom move = 1.83812e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017418 | 0.017418 | 0.017418 | 0.0 | 84.74 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 3.44 Comm | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001721 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10379 -415.06558 -415.06558 230.85907 177.92104 175.85251 338.80366 -415.06558 0 10380 -415.06558 -415.06558 230.85907 177.92104 175.85251 338.80366 -415.06558 0 Loop time of 0.0207078 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.06558073 -415.06558073 -415.06558073 Force two-norm initial, final = 0.517226 0.517226 Force max component initial, final = 0.409071 0.409071 Final line search alpha, max atom move = 4.66264e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017176 | 0.017176 | 0.017176 | 0.0 | 82.95 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 5.35 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001776 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10380 -415.08587 -415.08587 163.88401 76.026339 230.70224 184.92347 -415.08587 0 10381 -415.08587 -415.08587 163.88401 76.026339 230.70224 184.92347 -415.08587 0 Loop time of 0.0175622 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.085869479 -415.085869479 -415.085869479 Force two-norm initial, final = 0.390487 0.390487 Force max component initial, final = 0.278549 0.278549 Final line search alpha, max atom move = 6.84743e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014508 | 0.014508 | 0.014508 | 0.0 | 82.61 Neigh | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 6.16 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.00141 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10381 -415.10571 -415.10571 55.574904 -83.669851 257.36508 -6.9705163 -415.10571 0 10393 -415.10887 -415.10887 44.475311 42.562375 22.428039 68.435519 -415.10887 0 Loop time of 0.033993 on 1 procs for 12 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.105707865 -415.108866526 -415.108866526 Force two-norm initial, final = 0.375875 0.11016 Force max component initial, final = 0.310742 0.0826362 Final line search alpha, max atom move = 6.69291e-07 5.53077e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026742 | 0.026742 | 0.026742 | 0.0 | 78.67 Neigh | 0.0032449 | 0.0032449 | 0.0032449 | 0.0 | 9.55 Comm | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.002881 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10393 -415.12912 -415.12912 -73.492832 -104.36982 12.989642 -129.09832 -415.12912 0 10400 -415.12994 -415.12994 -33.605287 -37.50511 -32.533078 -30.777673 -415.12994 0 10412 -415.13011 -415.13011 62.579841 79.075908 87.555841 21.107774 -415.13011 0 Loop time of 0.044817 on 1 procs for 19 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129120616 -415.130112867 -415.130112867 Force two-norm initial, final = 0.217528 0.145337 Force max component initial, final = 0.155867 0.105686 Final line search alpha, max atom move = 3.77518e-07 3.98982e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028626 | 0.028626 | 0.028626 | 0.0 | 63.87 Neigh | 0.011497 | 0.011497 | 0.011497 | 0.0 | 25.65 Comm | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 3.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.002947 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10412 -415.14763 -415.14763 -38.197555 -9.3177548 43.68233 -148.95724 -415.14763 0 10427 -415.14808 -415.14808 8.3239504 6.7789897 6.4453562 11.747505 -415.14808 0 Loop time of 0.045516 on 1 procs for 15 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147628402 -415.148082648 -415.148082648 Force two-norm initial, final = 0.197046 0.0313276 Force max component initial, final = 0.179808 0.0141824 Final line search alpha, max atom move = 7.62939e-06 1.08203e-07 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032571 | 0.032571 | 0.032571 | 0.0 | 71.56 Neigh | 0.0077603 | 0.0077603 | 0.0077603 | 0.0 | 17.05 Comm | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003531 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10427 -415.15992 -415.15992 -66.926555 -26.255491 -59.535968 -114.98821 -415.15992 0 10439 -415.16037 -415.16037 -6.4271506 -41.504585 -12.433932 34.657066 -415.16037 0 Loop time of 0.036046 on 1 procs for 12 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15992409 -415.160367618 -415.160367618 Force two-norm initial, final = 0.166046 0.0722266 Force max component initial, final = 0.138792 0.0500865 Final line search alpha, max atom move = 1.55348e-06 7.78084e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024539 | 0.024539 | 0.024539 | 0.0 | 68.08 Neigh | 0.0075202 | 0.0075202 | 0.0075202 | 0.0 | 20.86 Comm | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.00265 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10439 -415.16455 -415.16455 -45.075938 -22.398425 -77.32808 -35.501309 -415.16455 0 10441 -415.16457 -415.16457 9.1080823 25.821164 -13.651619 15.154702 -415.16457 0 Loop time of 0.0194099 on 1 procs for 2 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.164551102 -415.164569331 -415.164569331 Force two-norm initial, final = 0.109674 0.048274 Force max component initial, final = 0.0933271 0.0311616 Final line search alpha, max atom move = 2.59473e-06 8.08559e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017051 | 0.017051 | 0.017051 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001797 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10441 -415.15965 -415.15965 23.482854 103.91754 -53.844639 20.375664 -415.15965 0 10445 -415.15968 -415.15968 15.290133 11.628964 19.1476 15.093835 -415.15968 0 Loop time of 0.0225251 on 1 procs for 4 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159652251 -415.159677248 -415.159677248 Force two-norm initial, final = 0.146263 0.0434725 Force max component initial, final = 0.125409 0.0231113 Final line search alpha, max atom move = 4.36027e-06 1.00772e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019622 | 0.019622 | 0.019622 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.13 Other | | 0.00224 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10445 -415.1454 -415.1454 78.86037 131.59953 9.2944809 95.6871 -415.1454 0 10446 -415.1454 -415.1454 78.86037 131.59953 9.2944809 95.6871 -415.1454 0 Loop time of 0.0168979 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145399529 -415.145399529 -415.145399529 Force two-norm initial, final = 0.204299 0.204299 Force max component initial, final = 0.158817 0.158817 Final line search alpha, max atom move = 2.40194e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014882 | 0.014882 | 0.014882 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001536 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10446 -415.12193 -415.12193 162.80635 240.61723 17.908913 229.8929 -415.12193 0 10448 -415.12193 -415.12193 70.351104 137.87012 -55.908035 129.09123 -415.12193 0 Loop time of 0.0242071 on 1 procs for 2 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121927265 -415.121933599 -415.121933599 Force two-norm initial, final = 0.418348 0.264078 Force max component initial, final = 0.290383 0.166396 Final line search alpha, max atom move = 1.14627e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019119 | 0.019119 | 0.019119 | 0.0 | 78.98 Neigh | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 8.79 Comm | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002186 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10448 -415.08966 -415.08966 142.18604 180.44199 -45.833714 291.94985 -415.08966 0 10451 -415.08975 -415.08975 108.36503 105.7169 141.40701 77.971169 -415.08975 0 Loop time of 0.027945 on 1 procs for 3 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.089659423 -415.089751022 -415.089751022 Force two-norm initial, final = 0.45971 0.299231 Force max component initial, final = 0.352376 0.170753 Final line search alpha, max atom move = 1.01289e-07 1.72955e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022442 | 0.022442 | 0.022442 | 0.0 | 80.31 Neigh | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 7.68 Comm | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.15 Other | | 0.002459 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10451 -415.04922 -415.04922 154.98189 62.479652 143.08614 259.37987 -415.04922 0 10452 -415.04922 -415.04922 154.98189 62.479652 143.08614 259.37987 -415.04922 0 Loop time of 0.0238769 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.049220851 -415.049220851 -415.049220851 Force two-norm initial, final = 0.456699 0.456699 Force max component initial, final = 0.313082 0.313082 Final line search alpha, max atom move = 3.04609e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019723 | 0.019723 | 0.019723 | 0.0 | 82.60 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 4.64 Comm | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002303 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10452 -415.00121 -415.00121 188.7951 -34.545154 136.45309 464.47736 -415.00121 0 10467 -415.01417 -415.01417 37.812954 56.039077 -99.017458 156.41724 -415.01417 0 Loop time of 0.033253 on 1 procs for 15 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.001209695 -415.014169355 -415.014169355 Force two-norm initial, final = 0.693316 0.243068 Force max component initial, final = 0.560642 0.188799 Final line search alpha, max atom move = 1.06133e-07 2.00378e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023159 | 0.023159 | 0.023159 | 0.0 | 69.65 Neigh | 0.006664 | 0.006664 | 0.006664 | 0.0 | 20.04 Comm | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002209 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10467 -414.96775 -414.96775 102.60103 8.9246239 -105.56482 404.44329 -414.96775 0 10468 -414.96775 -414.96775 102.60103 8.9246239 -105.56482 404.44329 -414.96775 0 Loop time of 0.0170159 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967753763 -414.967753763 -414.967753763 Force two-norm initial, final = 0.52889 0.52889 Force max component initial, final = 0.488343 0.488343 Final line search alpha, max atom move = 3.90575e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01441 | 0.01441 | 0.01441 | 0.0 | 84.68 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 4.07 Comm | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001402 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10468 -414.95057 -414.95057 144.60071 6.8543304 -121.76953 548.71732 -414.95057 0 10489 -414.95684 -414.95684 122.157 148.52296 35.135602 182.81245 -414.95684 0 Loop time of 0.0448802 on 1 procs for 21 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.950571633 -414.956835591 -414.956835591 Force two-norm initial, final = 0.707408 0.292998 Force max component initial, final = 0.662546 0.220614 Final line search alpha, max atom move = 6.97971e-08 1.53982e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030367 | 0.030367 | 0.030367 | 0.0 | 67.66 Neigh | 0.0096133 | 0.0096133 | 0.0096133 | 0.0 | 21.42 Comm | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.003222 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10489 -414.91327 -414.91327 262.68998 213.29663 56.194397 518.57891 -414.91327 0 10500 -414.91584 -414.91584 51.87451 30.053605 -41.90066 167.47058 -414.91584 0 10514 -414.91746 -414.91746 94.132893 84.336274 56.35872 141.70369 -414.91746 0 Loop time of 0.056704 on 1 procs for 25 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.913269601 -414.91745534 -414.91745534 Force two-norm initial, final = 0.692817 0.216194 Force max component initial, final = 0.626311 0.171103 Final line search alpha, max atom move = 2.22947e-07 3.8147e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035455 | 0.035455 | 0.035455 | 0.0 | 62.53 Neigh | 0.015248 | 0.015248 | 0.015248 | 0.0 | 26.89 Comm | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 3.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.003733 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 33 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10514 -414.88335 -414.88335 283.59964 241.58352 96.383457 512.83195 -414.88335 0 10556 -414.88983 -414.88983 36.028785 40.745787 40.497688 26.842882 -414.88983 0 Loop time of 0.089242 on 1 procs for 42 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.883346546 -414.889832819 -414.889832819 Force two-norm initial, final = 0.707627 0.0938511 Force max component initial, final = 0.619635 0.0492617 Final line search alpha, max atom move = 9.28645e-07 4.57467e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0553 | 0.0553 | 0.0553 | 0.0 | 61.97 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 27.02 Comm | 0.003448 | 0.003448 | 0.003448 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.08 Other | | 0.006312 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 49 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10556 -414.86804 -414.86804 223.09334 207.99456 90.23821 371.04724 -414.86804 0 10570 -414.87107 -414.87107 1.7720167 45.012364 8.134525 -47.830839 -414.87107 0 Loop time of 0.0410218 on 1 procs for 14 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868038173 -414.871074994 -414.871074994 Force two-norm initial, final = 0.538159 0.105165 Force max component initial, final = 0.448603 0.0578188 Final line search alpha, max atom move = 6.26203e-07 3.62063e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028229 | 0.028229 | 0.028229 | 0.0 | 68.82 Neigh | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 19.95 Comm | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.12 Other | | 0.003035 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10570 -414.85721 -414.85721 156.11355 179.06551 53.542765 235.73237 -414.85721 0 10586 -414.86058 -414.86058 53.015251 59.957958 72.810608 26.277188 -414.86058 0 Loop time of 0.050379 on 1 procs for 16 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857206164 -414.860582229 -414.860582229 Force two-norm initial, final = 0.387077 0.143486 Force max component initial, final = 0.28514 0.0881104 Final line search alpha, max atom move = 3.87581e-07 3.41499e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031309 | 0.031309 | 0.031309 | 0.0 | 62.15 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 26.83 Comm | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003591 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10586 -414.85253 -414.85253 164.44016 154.45538 105.94871 232.91641 -414.85253 0 10587 -414.85253 -414.85253 164.44016 154.45538 105.94871 232.91641 -414.85253 0 Loop time of 0.020905 on 1 procs for 1 steps with 116 atoms 114.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.852528328 -414.852528328 -414.852528328 Force two-norm initial, final = 0.383005 0.383005 Force max component initial, final = 0.281814 0.281814 Final line search alpha, max atom move = 6.7681e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017618 | 0.017618 | 0.017618 | 0.0 | 84.28 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.40 Comm | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001894 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10587 -414.84777 -414.84777 232.15014 213.11223 124.64551 358.69269 -414.84777 0 10600 -414.85394 -414.85394 104.40753 45.251229 198.82598 69.145386 -414.85394 0 10610 -414.85536 -414.85536 68.625221 56.321047 101.53561 48.019011 -414.85536 0 Loop time of 0.0498152 on 1 procs for 23 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.847773398 -414.855362993 -414.855362993 Force two-norm initial, final = 0.550714 0.16741 Force max component initial, final = 0.433996 0.122933 Final line search alpha, max atom move = 3.10308e-07 3.8147e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036148 | 0.036148 | 0.036148 | 0.0 | 72.56 Neigh | 0.0078619 | 0.0078619 | 0.0078619 | 0.0 | 15.78 Comm | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 3.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.004018 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10610 -414.85501 -414.85501 89.146867 81.743385 105.45529 80.241927 -414.85501 0 10611 -414.85501 -414.85501 89.146867 81.743385 105.45529 80.241927 -414.85501 0 Loop time of 0.021374 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855014319 -414.855014319 -414.855014319 Force two-norm initial, final = 0.201282 0.201282 Force max component initial, final = 0.12766 0.12766 Final line search alpha, max atom move = 2.98816e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017656 | 0.017656 | 0.017656 | 0.0 | 82.60 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 5.13 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001966 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10611 -414.85684 -414.85684 63.206974 71.229107 95.023265 23.368551 -414.85684 0 10612 -414.85684 -414.85684 63.206974 71.229107 95.023265 23.368551 -414.85684 0 Loop time of 0.0185671 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856837929 -414.856837929 -414.856837929 Force two-norm initial, final = 0.162717 0.162717 Force max component initial, final = 0.115032 0.115032 Final line search alpha, max atom move = 3.31622e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016265 | 0.016265 | 0.016265 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.15 Other | | 0.00175 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10612 -414.86055 -414.86055 -6.1578524 24.916806 70.356308 -113.74667 -414.86055 0 10629 -414.86209 -414.86209 1.1633262 15.175884 -17.360289 5.6743834 -414.86209 0 Loop time of 0.039201 on 1 procs for 17 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860546776 -414.862088827 -414.862088827 Force two-norm initial, final = 0.184478 0.0483201 Force max component initial, final = 0.137697 0.0210106 Final line search alpha, max atom move = 4.15827e-06 8.73679e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033356 | 0.033356 | 0.033356 | 0.0 | 85.09 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 2.79 Comm | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.003559 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10629 -414.86818 -414.86818 -106.00555 -64.050008 -55.343896 -198.62275 -414.86818 0 10636 -414.86899 -414.86899 85.38938 108.86491 112.85857 34.444665 -414.86899 0 Loop time of 0.0299189 on 1 procs for 7 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868175904 -414.8689875 -414.8689875 Force two-norm initial, final = 0.269954 0.199088 Force max component initial, final = 0.24042 0.136571 Final line search alpha, max atom move = 2.85672e-07 3.90146e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021704 | 0.021704 | 0.021704 | 0.0 | 72.54 Neigh | 0.0048592 | 0.0048592 | 0.0048592 | 0.0 | 16.24 Comm | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002303 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10636 -414.8782 -414.8782 -56.121803 -5.4592478 63.316707 -226.22287 -414.8782 0 10647 -414.87958 -414.87958 49.106108 5.2285876 109.80024 32.289498 -414.87958 0 Loop time of 0.036412 on 1 procs for 11 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87820471 -414.879580507 -414.879580507 Force two-norm initial, final = 0.296104 0.145861 Force max component initial, final = 0.273739 0.132823 Final line search alpha, max atom move = 5.74402e-07 7.62939e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025714 | 0.025714 | 0.025714 | 0.0 | 70.62 Neigh | 0.0066352 | 0.0066352 | 0.0066352 | 0.0 | 18.22 Comm | 0.001287 | 0.001287 | 0.001287 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002747 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10647 -414.8942 -414.8942 -123.46864 -145.38204 53.583003 -278.60687 -414.8942 0 10681 -414.89737 -414.89737 60.261774 88.531974 79.596487 12.65686 -414.89737 0 Loop time of 0.0737669 on 1 procs for 34 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.894201178 -414.897374194 -414.897374194 Force two-norm initial, final = 0.397385 0.147831 Force max component initial, final = 0.337033 0.107066 Final line search alpha, max atom move = 3.10306e-07 3.32231e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04807 | 0.04807 | 0.04807 | 0.0 | 65.16 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 23.80 Comm | 0.0027893 | 0.0027893 | 0.0027893 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.005292 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10681 -414.92054 -414.92054 -128.27855 -76.4836 26.709749 -335.06179 -414.92054 0 10691 -414.92232 -414.92232 35.080587 30.442204 16.713403 58.086154 -414.92232 0 Loop time of 0.038996 on 1 procs for 10 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920542035 -414.922320256 -414.922320256 Force two-norm initial, final = 0.43318 0.101945 Force max component initial, final = 0.405141 0.0702504 Final line search alpha, max atom move = 1.08603e-06 7.62939e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025844 | 0.025844 | 0.025844 | 0.0 | 66.27 Neigh | 0.008971 | 0.008971 | 0.008971 | 0.0 | 23.00 Comm | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002704 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10691 -414.95251 -414.95251 -131.79235 -87.283431 -23.828127 -284.2655 -414.95251 0 10700 -414.95602 -414.95602 26.534223 37.131158 53.690503 -11.218993 -414.95602 0 10717 -414.95841 -414.95841 124.96719 60.417183 4.7920429 309.69234 -414.95841 0 Loop time of 0.0549581 on 1 procs for 26 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.952514993 -414.958413622 -414.958413622 Force two-norm initial, final = 0.387492 0.38449 Force max component initial, final = 0.343601 0.374486 Final line search alpha, max atom move = 5.86979e-08 2.19815e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03463 | 0.03463 | 0.03463 | 0.0 | 63.01 Neigh | 0.014763 | 0.014763 | 0.014763 | 0.0 | 26.86 Comm | 0.002106 | 0.002106 | 0.002106 | 0.0 | 3.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003396 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10717 -414.99558 -414.99558 13.237048 54.447753 -16.415063 1.6784549 -414.99558 0 10718 -414.99558 -414.99558 13.237048 54.447753 -16.415063 1.6784549 -414.99558 0 Loop time of 0.016994 on 1 procs for 1 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.995579194 -414.995579194 -414.995579194 Force two-norm initial, final = 0.137646 0.137646 Force max component initial, final = 0.0657725 0.0657725 Final line search alpha, max atom move = 5.79984e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015051 | 0.015051 | 0.015051 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001483 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -415.02945 -415.02945 -63.483725 96.853339 -30.185957 -257.11856 -415.02945 0 10739 -415.03734 -415.03734 70.879589 104.75038 38.258322 69.630069 -415.03734 0 Loop time of 0.0470068 on 1 procs for 21 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029447238 -415.03734292 -415.03734292 Force two-norm initial, final = 0.389502 0.179184 Force max component initial, final = 0.310597 0.126452 Final line search alpha, max atom move = 3.01672e-07 3.8147e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036251 | 0.036251 | 0.036251 | 0.0 | 77.12 Neigh | 0.0051548 | 0.0051548 | 0.0051548 | 0.0 | 10.97 Comm | 0.001533 | 0.001533 | 0.001533 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.11 Other | | 0.004016 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10739 -415.06982 -415.06982 -9.5017124 127.01095 30.257991 -185.77408 -415.06982 0 10766 -415.07482 -415.07482 27.758611 59.789913 15.982821 7.5030991 -415.07482 0 Loop time of 0.0534301 on 1 procs for 27 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.069823447 -415.074816609 -415.074816609 Force two-norm initial, final = 0.29702 0.0898599 Force max component initial, final = 0.224324 0.0721627 Final line search alpha, max atom move = 8.84492e-07 6.38273e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037152 | 0.037152 | 0.037152 | 0.0 | 69.53 Neigh | 0.010712 | 0.010712 | 0.010712 | 0.0 | 20.05 Comm | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.10 Other | | 0.003636 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10766 -415.10206 -415.10206 -86.271736 -8.0086309 4.5426469 -255.34923 -415.10206 0 10785 -415.10579 -415.10579 27.848 35.742411 4.3049617 43.496628 -415.10579 0 Loop time of 0.0463531 on 1 procs for 19 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102064246 -415.105791125 -415.105791125 Force two-norm initial, final = 0.326011 0.0844952 Force max component initial, final = 0.308278 0.052529 Final line search alpha, max atom move = 1.41641e-06 7.44026e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029639 | 0.029639 | 0.029639 | 0.0 | 63.94 Neigh | 0.011888 | 0.011888 | 0.011888 | 0.0 | 25.65 Comm | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002992 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10785 -415.12738 -415.12738 -116.57297 -120.45282 -7.6463483 -221.61975 -415.12738 0 10800 -415.12986 -415.12986 -9.3702254 -42.990965 65.41491 -50.534621 -415.12986 0 10804 -415.13064 -415.13064 16.948666 50.767415 -71.093694 71.172277 -415.13064 0 Loop time of 0.0482109 on 1 procs for 19 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127379419 -415.130643323 -415.130643323 Force two-norm initial, final = 0.319311 0.14873 Force max component initial, final = 0.267482 0.0859225 Final line search alpha, max atom move = 4.4397e-07 3.8147e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033587 | 0.033587 | 0.033587 | 0.0 | 69.67 Neigh | 0.0094285 | 0.0094285 | 0.0094285 | 0.0 | 19.56 Comm | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 3.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003512 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10804 -415.14565 -415.14565 -124.65351 -140.83539 -67.79532 -165.32983 -415.14565 0 10812 -415.1471 -415.1471 79.847249 98.959795 22.986529 117.59542 -415.1471 0 Loop time of 0.0280068 on 1 procs for 8 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145654201 -415.14709704 -415.14709704 Force two-norm initial, final = 0.289334 0.208726 Force max component initial, final = 0.199484 0.14189 Final line search alpha, max atom move = 2.6885e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0211 | 0.0211 | 0.0211 | 0.0 | 75.34 Neigh | 0.003952 | 0.003952 | 0.003952 | 0.0 | 14.11 Comm | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002039 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10812 -415.15396 -415.15396 -20.034453 -64.17653 55.602412 -51.529241 -415.15396 0 10840 -415.16053 -415.16053 51.395674 25.661215 154.46353 -25.93772 -415.16053 0 Loop time of 0.054898 on 1 procs for 28 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153963651 -415.160526516 -415.160526516 Force two-norm initial, final = 0.154885 0.202301 Force max component initial, final = 0.077408 0.186246 Final line search alpha, max atom move = 2.71445e-07 5.05556e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035177 | 0.035177 | 0.035177 | 0.0 | 64.08 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 25.88 Comm | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003433 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10840 -415.1591 -415.1591 8.151133 -74.30645 223.21038 -124.45053 -415.1591 0 10848 -415.15991 -415.15991 19.710662 -1.4372236 53.832219 6.7369897 -415.15991 0 Loop time of 0.0247669 on 1 procs for 8 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159097502 -415.159913159 -415.159913159 Force two-norm initial, final = 0.326552 0.102299 Force max component initial, final = 0.269138 0.0648859 Final line search alpha, max atom move = 6.79469e-07 4.4088e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019287 | 0.019287 | 0.019287 | 0.0 | 77.87 Neigh | 0.0028353 | 0.0028353 | 0.0028353 | 0.0 | 11.45 Comm | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001831 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10848 -415.14876 -415.14876 41.526986 -24.281273 131.21556 17.646673 -415.14876 0 10849 -415.14876 -415.14876 41.526986 -24.281273 131.21556 17.646673 -415.14876 0 Loop time of 0.0165789 on 1 procs for 1 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148759357 -415.148759357 -415.148759357 Force two-norm initial, final = 0.181513 0.181513 Force max component initial, final = 0.158213 0.158213 Final line search alpha, max atom move = 2.41111e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014668 | 0.014668 | 0.014668 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001454 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10849 -415.12994 -415.12994 118.83816 29.783642 195.48755 131.24329 -415.12994 0 10851 -415.12994 -415.12994 47.15438 -29.856057 111.52462 59.794572 -415.12994 0 Loop time of 0.0186081 on 1 procs for 2 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12993638 -415.129937562 -415.129937562 Force two-norm initial, final = 0.306629 0.19154 Force max component initial, final = 0.235709 0.134477 Final line search alpha, max atom move = 2.8367e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016414 | 0.016414 | 0.016414 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001672 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -415.10615 -415.10615 168.1144 92.468347 149.70001 262.17486 -415.10615 0 10852 -415.10615 -415.10615 168.1144 92.468347 149.70001 262.17486 -415.10615 0 Loop time of 0.0174859 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106149594 -415.106149594 -415.106149594 Force two-norm initial, final = 0.417899 0.417899 Force max component initial, final = 0.316148 0.316148 Final line search alpha, max atom move = 6.03308e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014833 | 0.014833 | 0.014833 | 0.0 | 84.83 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.21 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.0014 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10852 -415.08054 -415.08054 305.18741 235.39586 160.78426 519.38212 -415.08054 0 10873 -415.08055 -415.08055 279.96555 211.48369 137.86927 490.54368 -415.08055 0 Loop time of 0.07515 on 1 procs for 21 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080540342 -415.080549995 -415.080549995 Force two-norm initial, final = 0.756588 0.710348 Force max component initial, final = 0.626306 0.591539 Final line search alpha, max atom move = 1.61219e-08 9.53674e-09 Iterations, force evaluations = 21 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047754 | 0.047754 | 0.047754 | 0.0 | 63.54 Neigh | 0.019473 | 0.019473 | 0.019473 | 0.0 | 25.91 Comm | 0.0028186 | 0.0028186 | 0.0028186 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.07 Other | | 0.005049 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10873 -415.05598 -415.05598 400.48489 307.99473 132.35993 761.1 -415.05598 0 10892 -415.06839 -415.06839 97.568625 64.406817 93.79572 134.50334 -415.06839 0 Loop time of 0.0546091 on 1 procs for 19 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05597594 -415.068390384 -415.068390384 Force two-norm initial, final = 1.05303 0.224544 Force max component initial, final = 0.917817 0.162149 Final line search alpha, max atom move = 1.81022e-07 2.93526e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034256 | 0.034256 | 0.034256 | 0.0 | 62.73 Neigh | 0.014633 | 0.014633 | 0.014633 | 0.0 | 26.80 Comm | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.003644 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10892 -415.05134 -415.05134 174.40499 98.988193 70.15807 354.06871 -415.05134 0 10893 -415.05134 -415.05134 174.40499 98.988193 70.15807 354.06871 -415.05134 0 Loop time of 0.018719 on 1 procs for 1 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.051342269 -415.051342269 -415.051342269 Force two-norm initial, final = 0.461177 0.461177 Force max component initial, final = 0.427239 0.427239 Final line search alpha, max atom move = 4.46436e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01591 | 0.01591 | 0.01591 | 0.0 | 85.00 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.90 Comm | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001535 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10893 -415.03781 -415.03781 228.37164 80.09734 53.868915 551.14867 -415.03781 0 10900 -415.04058 -415.04058 -87.480972 -144.14753 -184.78675 66.491363 -415.04058 0 10902 -415.04067 -415.04067 81.855156 51.805201 28.977424 164.78284 -415.04067 0 Loop time of 0.0302501 on 1 procs for 9 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.037814786 -415.040674207 -415.040674207 Force two-norm initial, final = 0.686384 0.245142 Force max component initial, final = 0.665047 0.19877 Final line search alpha, max atom move = 1.6164e-07 3.21292e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022034 | 0.022034 | 0.022034 | 0.0 | 72.84 Neigh | 0.0050352 | 0.0050352 | 0.0050352 | 0.0 | 16.65 Comm | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 3.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002144 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 11 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10902 -415.03306 -415.03306 118.76634 24.967503 18.659114 312.67239 -415.03306 0 10905 -415.03315 -415.03315 57.791457 72.918291 72.062595 28.393485 -415.03315 0 Loop time of 0.0266969 on 1 procs for 3 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.033058093 -415.033145629 -415.033145629 Force two-norm initial, final = 0.398827 0.176982 Force max component initial, final = 0.377418 0.0880417 Final line search alpha, max atom move = 3.50403e-07 3.08501e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020273 | 0.020273 | 0.020273 | 0.0 | 75.94 Neigh | 0.0032959 | 0.0032959 | 0.0032959 | 0.0 | 12.35 Comm | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002246 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10905 -415.03043 -415.03043 97.545162 64.154046 72.655289 155.82615 -415.03043 0 10906 -415.03043 -415.03043 97.545162 64.154046 72.655289 155.82615 -415.03043 0 Loop time of 0.0193639 on 1 procs for 1 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030426662 -415.030426662 -415.030426662 Force two-norm initial, final = 0.254526 0.254526 Force max component initial, final = 0.188111 0.188111 Final line search alpha, max atom move = 1.01395e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01619 | 0.01619 | 0.01619 | 0.0 | 83.61 Neigh | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 4.44 Comm | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001689 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10906 -415.03273 -415.03273 143.61869 87.288547 80.991993 262.57553 -415.03273 0 10907 -415.03273 -415.03273 143.61869 87.288547 80.991993 262.57553 -415.03273 0 Loop time of 0.01911 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032725495 -415.032725495 -415.032725495 Force two-norm initial, final = 0.371621 0.371621 Force max component initial, final = 0.316978 0.316978 Final line search alpha, max atom move = 6.01729e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016124 | 0.016124 | 0.016124 | 0.0 | 84.38 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.67 Comm | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001682 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10907 -415.03997 -415.03997 193.54839 140.96575 97.966361 341.71304 -415.03997 0 10908 -415.03997 -415.03997 193.54839 140.96575 97.966361 341.71304 -415.03997 0 Loop time of 0.0195539 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039969893 -415.039969893 -415.039969893 Force two-norm initial, final = 0.480892 0.480892 Force max component initial, final = 0.412512 0.412512 Final line search alpha, max atom move = 4.62374e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016415 | 0.016415 | 0.016415 | 0.0 | 83.95 Neigh | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 4.25 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001686 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10908 -415.05177 -415.05177 238.5507 206.75404 125.19177 383.70628 -415.05177 0 10909 -415.05177 -415.05177 238.5507 206.75404 125.19177 383.70628 -415.05177 0 Loop time of 0.02422 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.051773787 -415.051773787 -415.051773787 Force two-norm initial, final = 0.564547 0.564547 Force max component initial, final = 0.463205 0.463205 Final line search alpha, max atom move = 2.05886e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020135 | 0.020135 | 0.020135 | 0.0 | 83.13 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 4.59 Comm | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002213 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10909 -415.06731 -415.06731 261.75059 249.46303 163.2396 372.54916 -415.06731 0 10910 -415.06731 -415.06731 261.75059 249.46303 163.2396 372.54916 -415.06731 0 Loop time of 0.0203099 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067305261 -415.067305261 -415.067305261 Force two-norm initial, final = 0.593054 0.593054 Force max component initial, final = 0.449737 0.449737 Final line search alpha, max atom move = 2.12052e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017149 | 0.017149 | 0.017149 | 0.0 | 84.44 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 3.55 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001814 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10910 -415.08526 -415.08526 243.02807 226.57037 206.67334 295.8405 -415.08526 0 10911 -415.08526 -415.08526 243.02807 226.57037 206.67334 295.8405 -415.08526 0 Loop time of 0.020947 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.085259522 -415.085259522 -415.085259522 Force two-norm initial, final = 0.536257 0.536257 Force max component initial, final = 0.357135 0.357135 Final line search alpha, max atom move = 2.67035e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017685 | 0.017685 | 0.017685 | 0.0 | 84.43 Neigh | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 3.52 Comm | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001875 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10911 -415.10415 -415.10415 171.76786 116.81153 242.95658 155.53546 -415.10415 0 10912 -415.10415 -415.10415 171.76786 116.81153 242.95658 155.53546 -415.10415 0 Loop time of 0.0191669 on 1 procs for 1 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.104150498 -415.104150498 -415.104150498 Force two-norm initial, final = 0.416616 0.416616 Force max component initial, final = 0.293294 0.293294 Final line search alpha, max atom move = 6.50319e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016958 | 0.016958 | 0.016958 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001664 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10912 -415.12262 -415.12262 61.305025 -51.175936 258.57446 -23.483452 -415.12262 0 10934 -415.12781 -415.12781 33.307512 31.009529 37.024665 31.888341 -415.12781 0 Loop time of 0.0470831 on 1 procs for 22 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122619164 -415.127813122 -415.127813122 Force two-norm initial, final = 0.391966 0.0831592 Force max component initial, final = 0.312148 0.0446779 Final line search alpha, max atom move = 9.83793e-07 4.39538e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030987 | 0.030987 | 0.030987 | 0.0 | 65.81 Neigh | 0.01102 | 0.01102 | 0.01102 | 0.0 | 23.40 Comm | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003257 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10934 -415.1464 -415.1464 -83.301923 -122.47119 21.800622 -149.2352 -415.1464 0 10951 -415.14701 -415.14701 1.8044801 -0.44342288 -14.330904 20.187767 -415.14701 0 Loop time of 0.0408719 on 1 procs for 17 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146403804 -415.147005235 -415.147005235 Force two-norm initial, final = 0.244688 0.0393399 Force max component initial, final = 0.180151 0.024371 Final line search alpha, max atom move = 6.25282e-06 1.52388e-07 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029316 | 0.029316 | 0.029316 | 0.0 | 71.73 Neigh | 0.0069993 | 0.0069993 | 0.0069993 | 0.0 | 17.12 Comm | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.003062 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10951 -415.16202 -415.16202 -91.437733 -88.885566 -58.075543 -127.35209 -415.16202 0 10957 -415.1624 -415.1624 -1.6282553 20.517188 -86.351258 60.949305 -415.1624 0 Loop time of 0.026077 on 1 procs for 6 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162022967 -415.162404634 -415.162404634 Force two-norm initial, final = 0.209482 0.13346 Force max component initial, final = 0.153715 0.104195 Final line search alpha, max atom move = 3.6611e-07 3.8147e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019767 | 0.019767 | 0.019767 | 0.0 | 75.80 Neigh | 0.0032077 | 0.0032077 | 0.0032077 | 0.0 | 12.30 Comm | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002148 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10957 -415.17122 -415.17122 -56.170474 8.5289266 -145.11369 -31.926658 -415.17122 0 10960 -415.17126 -415.17126 22.057259 48.102992 -11.85918 29.927963 -415.17126 0 Loop time of 0.018604 on 1 procs for 3 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171223145 -415.171262417 -415.171262417 Force two-norm initial, final = 0.184014 0.0804805 Force max component initial, final = 0.17513 0.0580446 Final line search alpha, max atom move = 1.3144e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016391 | 0.016391 | 0.016391 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.14 Other | | 0.001669 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10960 -415.17157 -415.17157 18.604591 110.03857 -62.132905 7.9081112 -415.17157 0 10963 -415.17159 -415.17159 34.54862 43.51207 27.058913 33.074876 -415.17159 0 Loop time of 0.0213821 on 1 procs for 3 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171570229 -415.171590274 -415.171590274 Force two-norm initial, final = 0.158469 0.0846604 Force max component initial, final = 0.132786 0.0524979 Final line search alpha, max atom move = 9.29386e-07 4.87908e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018813 | 0.018813 | 0.018813 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.001973 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10963 -415.16245 -415.16245 87.187376 171.02599 1.4060217 89.130113 -415.16245 0 10965 -415.16245 -415.16245 59.145944 136.74012 -20.434456 61.132164 -415.16245 0 Loop time of 0.0225 on 1 procs for 2 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162449138 -415.162454966 -415.162454966 Force two-norm initial, final = 0.23533 0.185724 Force max component initial, final = 0.206377 0.165006 Final line search alpha, max atom move = 2.31185e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019487 | 0.019487 | 0.019487 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.002331 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10965 -415.14361 -415.14361 150.15965 288.77599 -22.635784 184.33875 -415.14361 0 10971 -415.144 -415.144 22.429361 64.117634 -15.55152 18.721968 -415.144 0 Loop time of 0.0242791 on 1 procs for 6 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143611293 -415.143997619 -415.143997619 Force two-norm initial, final = 0.42051 0.0854835 Force max component initial, final = 0.348478 0.0773685 Final line search alpha, max atom move = 9.86111e-07 7.62939e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021209 | 0.021209 | 0.021209 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002364 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10971 -415.11651 -415.11651 117.18214 178.23827 -7.6828617 180.99102 -415.11651 0 10974 -415.11651 -415.11651 20.666541 17.593804 31.205873 13.199945 -415.11651 0 Loop time of 0.017632 on 1 procs for 3 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.116508654 -415.116513913 -415.116513913 Force two-norm initial, final = 0.316818 0.0906762 Force max component initial, final = 0.218449 0.0376775 Final line search alpha, max atom move = 1.26629e-06 4.77105e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014229 | 0.014229 | 0.014229 | 0.0 | 80.70 Neigh | 0.001436 | 0.001436 | 0.001436 | 0.0 | 8.14 Comm | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001404 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10974 -415.08018 -415.08018 91.641505 46.177245 35.093734 193.65354 -415.08018 0 10975 -415.08018 -415.08018 91.641505 46.177245 35.093734 193.65354 -415.08018 0 Loop time of 0.0218542 on 1 procs for 1 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080179292 -415.080179292 -415.080179292 Force two-norm initial, final = 0.292838 0.292838 Force max component initial, final = 0.233763 0.233763 Final line search alpha, max atom move = 8.15932e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018228 | 0.018228 | 0.018228 | 0.0 | 83.41 Neigh | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 4.20 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.00203 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10975 -415.03542 -415.03542 132.577 -18.104567 30.827871 385.0077 -415.03542 0 11000 -415.04298 -415.04298 167.0006 70.347042 180.64607 250.0087 -415.04298 0 Loop time of 0.0606771 on 1 procs for 25 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.035420237 -415.042981073 -415.042981073 Force two-norm initial, final = 0.531562 0.38309 Force max component initial, final = 0.464751 0.301717 Final line search alpha, max atom move = 5.16998e-08 1.55987e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041903 | 0.041903 | 0.041903 | 0.0 | 69.06 Neigh | 0.011751 | 0.011751 | 0.011751 | 0.0 | 19.37 Comm | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.004713 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11000 -414.99625 -414.99625 204.80573 -30.082795 176.38018 468.11979 -414.99625 0 11003 -414.99632 -414.99632 89.502074 58.608824 87.389405 122.50799 -414.99632 0 Loop time of 0.0225611 on 1 procs for 3 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.996246488 -414.996319066 -414.996319066 Force two-norm initial, final = 0.614398 0.222162 Force max component initial, final = 0.56512 0.147844 Final line search alpha, max atom move = 1.77174e-07 2.61942e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01826 | 0.01826 | 0.01826 | 0.0 | 80.94 Neigh | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 6.86 Comm | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002009 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11003 -414.94576 -414.94576 159.10964 -1.7998812 89.121864 390.00695 -414.94576 0 11004 -414.94576 -414.94576 159.10964 -1.7998812 89.121864 390.00695 -414.94576 0 Loop time of 0.0205419 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.945764525 -414.945764525 -414.945764525 Force two-norm initial, final = 0.528969 0.528969 Force max component initial, final = 0.470904 0.470904 Final line search alpha, max atom move = 4.0504e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017263 | 0.017263 | 0.017263 | 0.0 | 84.04 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 3.54 Comm | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001898 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11004 -414.92946 -414.92946 213.52702 -2.2754663 102.91935 539.93719 -414.92946 0 11039 -414.94059 -414.94059 5.1852961 -13.528089 9.9537764 19.130201 -414.94059 0 Loop time of 0.0654361 on 1 procs for 35 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92945983 -414.940585882 -414.940585882 Force two-norm initial, final = 0.713112 0.0671318 Force max component initial, final = 0.651934 0.0230907 Final line search alpha, max atom move = 1.70582e-06 3.93885e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040534 | 0.040534 | 0.040534 | 0.0 | 61.94 Neigh | 0.018042 | 0.018042 | 0.018042 | 0.0 | 27.57 Comm | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004289 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11039 -414.89661 -414.89661 163.70713 57.583216 50.061343 383.47684 -414.89661 0 11058 -414.90113 -414.90113 109.87233 108.83639 88.794926 131.98568 -414.90113 0 Loop time of 0.0485668 on 1 procs for 19 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896612119 -414.901129275 -414.901129275 Force two-norm initial, final = 0.499645 0.241347 Force max component initial, final = 0.463282 0.159412 Final line search alpha, max atom move = 1.6354e-07 2.60702e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030897 | 0.030897 | 0.030897 | 0.0 | 63.62 Neigh | 0.012376 | 0.012376 | 0.012376 | 0.0 | 25.48 Comm | 0.001904 | 0.001904 | 0.001904 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003356 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11058 -414.86797 -414.86797 313.91109 272.3916 145.78018 523.56148 -414.86797 0 11066 -414.87153 -414.87153 5.1567049 -19.883793 -62.053599 97.407507 -414.87153 0 Loop time of 0.035255 on 1 procs for 8 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867969153 -414.87152778 -414.87152778 Force two-norm initial, final = 0.748759 0.191181 Force max component initial, final = 0.632698 0.117725 Final line search alpha, max atom move = 3.24034e-07 3.8147e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02367 | 0.02367 | 0.02367 | 0.0 | 67.14 Neigh | 0.0075493 | 0.0075493 | 0.0075493 | 0.0 | 21.41 Comm | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002678 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11066 -414.85111 -414.85111 202.41332 153.20268 -2.0324815 456.06976 -414.85111 0 11067 -414.85111 -414.85111 202.41332 153.20268 -2.0324815 456.06976 -414.85111 0 Loop time of 0.017916 on 1 procs for 1 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.851114785 -414.851114785 -414.851114785 Force two-norm initial, final = 0.596006 0.596006 Force max component initial, final = 0.551509 0.551509 Final line search alpha, max atom move = 3.45842e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015148 | 0.015148 | 0.015148 | 0.0 | 84.55 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.09 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.00148 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11067 -414.83646 -414.83646 372.92646 301.98107 51.63729 765.16103 -414.83646 0 11100 -414.85293 -414.85293 -14.359033 139.9521 -65.728594 -117.30061 -414.85293 0 11128 -414.85735 -414.85735 70.119733 67.570687 133.22754 9.5609736 -414.85735 0 Loop time of 0.0985072 on 1 procs for 61 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.836464037 -414.857350491 -414.857350491 Force two-norm initial, final = 1.01501 0.192998 Force max component initial, final = 0.925282 0.161344 Final line search alpha, max atom move = 2.36433e-07 3.8147e-08 Iterations, force evaluations = 61 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069988 | 0.069988 | 0.069988 | 0.0 | 71.05 Neigh | 0.017287 | 0.017287 | 0.017287 | 0.0 | 17.55 Comm | 0.0033979 | 0.0033979 | 0.0033979 | 0.0 | 3.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.10 Other | | 0.007717 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11128 -414.85368 -414.85368 179.90781 165.38312 164.96899 209.37132 -414.85368 0 11168 -414.85584 -414.85584 50.651102 -75.024035 107.77894 119.1984 -414.85584 0 Loop time of 0.135405 on 1 procs for 40 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853681293 -414.855840013 -414.855840013 Force two-norm initial, final = 0.389564 0.224114 Force max component initial, final = 0.253412 0.1443 Final line search alpha, max atom move = 1.32179e-07 1.90735e-08 Iterations, force evaluations = 40 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084426 | 0.084426 | 0.084426 | 0.0 | 62.35 Neigh | 0.035934 | 0.035934 | 0.035934 | 0.0 | 26.54 Comm | 0.0051982 | 0.0051982 | 0.0051982 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.08 Other | | 0.009742 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11168 -414.85479 -414.85479 116.28411 -12.323747 124.13366 237.04241 -414.85479 0 11169 -414.85479 -414.85479 116.28411 -12.323747 124.13366 237.04241 -414.85479 0 Loop time of 0.0148249 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854786718 -414.854786718 -414.854786718 Force two-norm initial, final = 0.333713 0.333713 Force max component initial, final = 0.286971 0.286971 Final line search alpha, max atom move = 6.64648e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012524 | 0.012524 | 0.012524 | 0.0 | 84.48 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 4.64 Comm | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001152 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11169 -414.8549 -414.8549 135.22962 12.509297 126.2108 266.96875 -414.8549 0 11170 -414.8549 -414.8549 135.22962 12.509297 126.2108 266.96875 -414.8549 0 Loop time of 0.0178311 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85490168 -414.85490168 -414.85490168 Force two-norm initial, final = 0.367875 0.367875 Force max component initial, final = 0.323201 0.323201 Final line search alpha, max atom move = 5.90143e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01512 | 0.01512 | 0.01512 | 0.0 | 84.80 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 3.93 Comm | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.00148 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11170 -414.85607 -414.85607 105.79812 -3.185855 114.34582 206.23439 -414.85607 0 11171 -414.85607 -414.85607 105.79812 -3.185855 114.34582 206.23439 -414.85607 0 Loop time of 0.0171242 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85607077 -414.85607077 -414.85607077 Force two-norm initial, final = 0.295369 0.295369 Force max component initial, final = 0.249674 0.249674 Final line search alpha, max atom move = 7.63936e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014535 | 0.014535 | 0.014535 | 0.0 | 84.88 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 4.04 Comm | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.00139 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11171 -414.85822 -414.85822 31.394523 -57.404133 88.309542 63.27816 -414.85822 0 11172 -414.85822 -414.85822 31.394523 -57.404133 88.309542 63.27816 -414.85822 0 Loop time of 0.0172369 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858216441 -414.858216441 -414.858216441 Force two-norm initial, final = 0.161494 0.161494 Force max component initial, final = 0.10691 0.10691 Final line search alpha, max atom move = 3.56813e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01518 | 0.01518 | 0.01518 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001534 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11172 -414.86153 -414.86153 -80.296166 -144.60008 48.829971 -145.11839 -414.86153 0 11174 -414.86158 -414.86158 64.029296 33.325506 139.4757 19.286681 -414.86158 0 Loop time of 0.022367 on 1 procs for 2 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861534354 -414.861576478 -414.861576478 Force two-norm initial, final = 0.268573 0.194528 Force max component initial, final = 0.175685 0.168814 Final line search alpha, max atom move = 1.95687e-07 3.30347e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018852 | 0.018852 | 0.018852 | 0.0 | 84.29 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.23 Comm | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.002078 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11174 -414.86707 -414.86707 -78.94853 -84.837497 87.397686 -239.40578 -414.86707 0 11200 -414.87075 -414.87075 57.24919 -24.049557 152.01713 43.779998 -414.87075 0 11203 -414.87079 -414.87079 19.533605 79.545765 -47.090521 26.145571 -414.87079 0 Loop time of 0.051224 on 1 procs for 29 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867070687 -414.870794365 -414.870794365 Force two-norm initial, final = 0.356223 0.129407 Force max component initial, final = 0.289776 0.0962643 Final line search alpha, max atom move = 3.96273e-07 3.8147e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036058 | 0.036058 | 0.036058 | 0.0 | 70.39 Neigh | 0.0098908 | 0.0098908 | 0.0098908 | 0.0 | 19.31 Comm | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 3.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003409 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11203 -414.88358 -414.88358 -162.5312 -78.392335 -112.2313 -296.96996 -414.88358 0 11216 -414.88539 -414.88539 58.376434 114.62766 104.61409 -44.112443 -414.88539 0 Loop time of 0.03251 on 1 procs for 13 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88357587 -414.885385296 -414.885385296 Force two-norm initial, final = 0.411857 0.199248 Force max component initial, final = 0.359321 0.138645 Final line search alpha, max atom move = 2.44882e-07 3.39517e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021911 | 0.021911 | 0.021911 | 0.0 | 67.40 Neigh | 0.0073783 | 0.0073783 | 0.0073783 | 0.0 | 22.70 Comm | 0.001199 | 0.001199 | 0.001199 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.001996 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11216 -414.90608 -414.90608 -138.82283 -53.863169 37.955813 -400.56112 -414.90608 0 11242 -414.91081 -414.91081 79.618689 78.180453 74.681983 85.993632 -414.91081 0 Loop time of 0.063782 on 1 procs for 26 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.906082921 -414.910811654 -414.910811654 Force two-norm initial, final = 0.509062 0.170915 Force max component initial, final = 0.484463 0.104033 Final line search alpha, max atom move = 3.66683e-07 3.8147e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040739 | 0.040739 | 0.040739 | 0.0 | 63.87 Neigh | 0.016113 | 0.016113 | 0.016113 | 0.0 | 25.26 Comm | 0.0024762 | 0.0024762 | 0.0024762 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.07 Other | | 0.00441 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11242 -414.94284 -414.94284 -95.295054 -28.255375 18.698246 -276.32803 -414.94284 0 11250 -414.94435 -414.94435 94.919042 77.587616 84.39043 122.77908 -414.94435 0 Loop time of 0.0321 on 1 procs for 8 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.942835888 -414.944350278 -414.944350278 Force two-norm initial, final = 0.35747 0.214366 Force max component initial, final = 0.334005 0.148434 Final line search alpha, max atom move = 2.56997e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02409 | 0.02409 | 0.02409 | 0.0 | 75.05 Neigh | 0.0043139 | 0.0043139 | 0.0043139 | 0.0 | 13.44 Comm | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002618 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11250 -414.97985 -414.97985 -28.363507 67.323798 42.604741 -195.01906 -414.97985 0 11262 -414.98562 -414.98562 41.839241 -12.703466 39.824596 98.396591 -414.98562 0 Loop time of 0.0391819 on 1 procs for 12 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.979847447 -414.985615019 -414.985615019 Force two-norm initial, final = 0.30134 0.15028 Force max component initial, final = 0.235645 0.118936 Final line search alpha, max atom move = 3.20736e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026919 | 0.026919 | 0.026919 | 0.0 | 68.70 Neigh | 0.0078776 | 0.0078776 | 0.0078776 | 0.0 | 20.11 Comm | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.00296 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11262 -415.02235 -415.02235 -41.546195 44.323646 13.170903 -182.13313 -415.02235 0 11299 -415.0297 -415.0297 5.3356428 5.017928 4.5766662 6.4123342 -415.0297 0 Loop time of 0.0867031 on 1 procs for 37 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.022350294 -415.029695316 -415.029695316 Force two-norm initial, final = 0.273413 0.0636286 Force max component initial, final = 0.220011 0.0158379 Final line search alpha, max atom move = 1.90735e-06 3.02083e-08 Iterations, force evaluations = 37 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05351 | 0.05351 | 0.05351 | 0.0 | 61.72 Neigh | 0.024069 | 0.024069 | 0.024069 | 0.0 | 27.76 Comm | 0.0032766 | 0.0032766 | 0.0032766 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.07 Other | | 0.005788 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11299 -415.06448 -415.06448 -83.767644 32.507386 -12.458102 -271.35222 -415.06448 0 11300 -415.06456 -415.06456 109.28568 163.25891 141.28189 23.316235 -415.06456 0 11316 -415.06758 -415.06758 17.989194 11.281952 2.8600633 39.825568 -415.06758 0 Loop time of 0.0474191 on 1 procs for 17 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.064481709 -415.067575187 -415.067575187 Force two-norm initial, final = 0.353973 0.0880244 Force max component initial, final = 0.327688 0.0481102 Final line search alpha, max atom move = 9.84317e-07 4.73557e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029362 | 0.029362 | 0.029362 | 0.0 | 61.92 Neigh | 0.013419 | 0.013419 | 0.013419 | 0.0 | 28.30 Comm | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 3.72 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.002821 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 27 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11316 -415.09719 -415.09719 -105.67074 -56.734674 -14.44069 -245.83685 -415.09719 0 11331 -415.09997 -415.09997 67.772345 69.558708 70.414053 63.344275 -415.09997 0 Loop time of 0.036356 on 1 procs for 15 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097187469 -415.099970302 -415.099970302 Force two-norm initial, final = 0.328285 0.173507 Force max component initial, final = 0.296799 0.0849759 Final line search alpha, max atom move = 3.30291e-07 2.80668e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024636 | 0.024636 | 0.024636 | 0.0 | 67.76 Neigh | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 22.21 Comm | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002329 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11331 -415.12302 -415.12302 -89.161779 -97.042339 50.925691 -221.36869 -415.12302 0 11347 -415.12684 -415.12684 34.273997 31.389351 19.822294 51.610346 -415.12684 0 Loop time of 0.048044 on 1 procs for 16 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123021686 -415.126841169 -415.126841169 Force two-norm initial, final = 0.336882 0.125214 Force max component initial, final = 0.267169 0.0623034 Final line search alpha, max atom move = 6.12278e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032594 | 0.032594 | 0.032594 | 0.0 | 67.84 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 21.49 Comm | 0.001668 | 0.001668 | 0.001668 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003418 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11347 -415.14343 -415.14343 -129.88088 -188.13385 9.4675777 -210.97636 -415.14343 0 11377 -415.15034 -415.15034 65.915207 68.070923 81.466447 48.20825 -415.15034 0 Loop time of 0.0692389 on 1 procs for 30 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143434849 -415.15033623 -415.15033623 Force two-norm initial, final = 0.371948 0.158156 Force max component initial, final = 0.254557 0.0982329 Final line search alpha, max atom move = 3.36882e-07 3.30929e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045952 | 0.045952 | 0.045952 | 0.0 | 66.37 Neigh | 0.015912 | 0.015912 | 0.015912 | 0.0 | 22.98 Comm | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004869 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11377 -415.1605 -415.1605 -68.249629 -137.02107 98.891174 -166.61899 -415.1605 0 11380 -415.16056 -415.16056 17.480572 6.4087393 46.495362 -0.46238409 -415.16056 0 Loop time of 0.024765 on 1 procs for 3 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160504533 -415.160556216 -415.160556216 Force two-norm initial, final = 0.301334 0.110022 Force max component initial, final = 0.200948 0.0560551 Final line search alpha, max atom move = 6.80527e-07 3.8147e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021215 | 0.021215 | 0.021215 | 0.0 | 85.67 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 2.89 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002126 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11380 -415.16106 -415.16106 -49.646088 -123.63823 88.70731 -114.00735 -415.16106 0 11382 -415.16112 -415.16112 86.740718 61.81056 136.08493 62.32666 -415.16112 0 Loop time of 0.0238569 on 1 procs for 2 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161059892 -415.16112156 -415.16112156 Force two-norm initial, final = 0.254301 0.224195 Force max component initial, final = 0.149094 0.164053 Final line search alpha, max atom move = 1.63308e-07 2.67912e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01987 | 0.01987 | 0.01987 | 0.0 | 83.29 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 4.70 Comm | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002156 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11382 -415.15322 -415.15322 95.246457 35.382424 191.04275 59.314194 -415.15322 0 11383 -415.15322 -415.15322 95.246457 35.382424 191.04275 59.314194 -415.15322 0 Loop time of 0.01442 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153222537 -415.153222537 -415.153222537 Force two-norm initial, final = 0.265849 0.265849 Force max component initial, final = 0.230332 0.230332 Final line search alpha, max atom move = 1.65617e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012892 | 0.012892 | 0.012892 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001145 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11383 -415.139 -415.139 173.01658 115.26194 240.14998 163.63782 -415.139 0 11384 -415.139 -415.139 173.01658 115.26194 240.14998 163.63782 -415.139 0 Loop time of 0.0201161 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139001723 -415.139001723 -415.139001723 Force two-norm initial, final = 0.387117 0.387117 Force max component initial, final = 0.289539 0.289539 Final line search alpha, max atom move = 6.58754e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017723 | 0.017723 | 0.017723 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001832 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11384 -415.12113 -415.12113 301.31142 274.9844 273.15336 355.79651 -415.12113 0 11386 -415.12114 -415.12114 103.02833 79.7427 76.278095 153.06419 -415.12114 0 Loop time of 0.027092 on 1 procs for 2 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121125505 -415.121141541 -415.121141541 Force two-norm initial, final = 0.642761 0.24997 Force max component initial, final = 0.428969 0.184573 Final line search alpha, max atom move = 1.03338e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02166 | 0.02166 | 0.02166 | 0.0 | 79.95 Neigh | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 8.10 Comm | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002355 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11386 -415.10205 -415.10205 248.64096 253.87545 94.350331 397.6971 -415.10205 0 11400 -415.10471 -415.10471 -83.589279 -112.1027 -236.28074 97.615598 -415.10471 0 11422 -415.10593 -415.10593 23.864978 27.227913 80.368926 -36.001906 -415.10593 0 Loop time of 0.0799031 on 1 procs for 36 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102052305 -415.105933706 -415.105933706 Force two-norm initial, final = 0.600991 0.11663 Force max component initial, final = 0.479617 0.0969853 Final line search alpha, max atom move = 8.67145e-07 8.41003e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051826 | 0.051826 | 0.051826 | 0.0 | 64.86 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 24.29 Comm | 0.0028977 | 0.0028977 | 0.0028977 | 0.0 | 3.63 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.03 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.14 Other | | 0.005636 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 37 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11422 -415.08911 -415.08911 150.29877 149.78305 89.425575 211.68767 -415.08911 0 11423 -415.08911 -415.08911 150.29877 149.78305 89.425575 211.68767 -415.08911 0 Loop time of 0.0200779 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08911092 -415.08911092 -415.08911092 Force two-norm initial, final = 0.339163 0.339163 Force max component initial, final = 0.255378 0.255378 Final line search alpha, max atom move = 7.46873e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01674 | 0.01674 | 0.01674 | 0.0 | 83.37 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 5.56 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.001625 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11423 -415.07422 -415.07422 247.36258 195.13521 102.10343 444.84911 -415.07422 0 11432 -415.07591 -415.07591 29.188955 18.979081 -10.089763 78.677545 -415.07591 0 Loop time of 0.0304811 on 1 procs for 9 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.074224922 -415.075912417 -415.075912417 Force two-norm initial, final = 0.611561 0.122882 Force max component initial, final = 0.536662 0.0949095 Final line search alpha, max atom move = 4.07531e-07 3.86786e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020393 | 0.020393 | 0.020393 | 0.0 | 66.90 Neigh | 0.0071766 | 0.0071766 | 0.0071766 | 0.0 | 23.54 Comm | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.001818 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11432 -415.06544 -415.06544 101.02729 18.873567 6.6262457 277.58206 -415.06544 0 11433 -415.06544 -415.06544 101.02729 18.873567 6.6262457 277.58206 -415.06544 0 Loop time of 0.020932 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.065435874 -415.065435874 -415.065435874 Force two-norm initial, final = 0.34513 0.34513 Force max component initial, final = 0.334999 0.334999 Final line search alpha, max atom move = 5.69359e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017773 | 0.017773 | 0.017773 | 0.0 | 84.91 Neigh | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 3.70 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001772 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11433 -415.05881 -415.05881 161.73369 5.1918648 27.130545 452.87865 -415.05881 0 11447 -415.06109 -415.06109 45.800779 49.113111 5.564504 82.724721 -415.06109 0 Loop time of 0.0322781 on 1 procs for 14 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05880699 -415.061091039 -415.061091039 Force two-norm initial, final = 0.556143 0.122077 Force max component initial, final = 0.546555 0.0997985 Final line search alpha, max atom move = 6.20679e-07 6.19428e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02249 | 0.02249 | 0.02249 | 0.0 | 69.67 Neigh | 0.0064549 | 0.0064549 | 0.0064549 | 0.0 | 20.00 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002154 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11447 -415.05961 -415.05961 93.777959 50.032851 21.539297 209.76173 -415.05961 0 11482 -415.05962 -415.05962 49.467608 10.995545 -14.602361 152.00964 -415.05962 0 Loop time of 0.118527 on 1 procs for 35 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.059612439 -415.059615664 -415.059615664 Force two-norm initial, final = 0.26582 0.190755 Force max component initial, final = 0.253208 0.183497 Final line search alpha, max atom move = 0.0136242 0.0025 Iterations, force evaluations = 35 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073374 | 0.073374 | 0.073374 | 0.0 | 61.90 Neigh | 0.032079 | 0.032079 | 0.032079 | 0.0 | 27.06 Comm | 0.0046935 | 0.0046935 | 0.0046935 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.08 Other | | 0.008286 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11482 -415.06259 -415.06259 94.111619 36.10739 -5.6269741 251.85444 -415.06259 0 11491 -415.06357 -415.06357 49.611767 51.845471 48.181983 48.807849 -415.06357 0 Loop time of 0.0281579 on 1 procs for 9 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.06258555 -415.063574999 -415.063574999 Force two-norm initial, final = 0.312443 0.122354 Force max component initial, final = 0.304037 0.0625976 Final line search alpha, max atom move = 5.97013e-07 3.73716e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019792 | 0.019792 | 0.019792 | 0.0 | 70.29 Neigh | 0.0053599 | 0.0053599 | 0.0053599 | 0.0 | 19.04 Comm | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.001984 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11491 -415.07107 -415.07107 80.92662 96.144519 51.434037 95.201305 -415.07107 0 11492 -415.07107 -415.07107 80.92662 96.144519 51.434037 95.201305 -415.07107 0 Loop time of 0.015048 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.071074524 -415.071074524 -415.071074524 Force two-norm initial, final = 0.186167 0.186167 Force max component initial, final = 0.116079 0.116079 Final line search alpha, max atom move = 3.28629e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012329 | 0.012329 | 0.012329 | 0.0 | 81.93 Neigh | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 7.26 Comm | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001128 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11492 -415.08221 -415.08221 100.52489 143.31154 54.698031 103.56511 -415.08221 0 11493 -415.08221 -415.08221 100.52489 143.31154 54.698031 103.56511 -415.08221 0 Loop time of 0.0173111 on 1 procs for 1 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.082208019 -415.082208019 -415.082208019 Force two-norm initial, final = 0.233148 0.233148 Force max component initial, final = 0.173026 0.173026 Final line search alpha, max atom move = 2.2047e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01526 | 0.01526 | 0.01526 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001546 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11493 -415.09603 -415.09603 95.222904 161.35159 64.276841 60.040278 -415.09603 0 11494 -415.09603 -415.09603 95.222904 161.35159 64.276841 60.040278 -415.09603 0 Loop time of 0.0207231 on 1 procs for 1 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.096025052 -415.096025052 -415.096025052 Force two-norm initial, final = 0.235336 0.235336 Force max component initial, final = 0.194806 0.194806 Final line search alpha, max atom move = 1.9582e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018023 | 0.018023 | 0.018023 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.002007 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11494 -415.11119 -415.11119 50.615618 112.4798 80.385548 -41.018491 -415.11119 0 11498 -415.11136 -415.11136 123.11079 120.01044 125.06559 124.25634 -415.11136 0 Loop time of 0.02565 on 1 procs for 4 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111187613 -415.111359148 -415.111359148 Force two-norm initial, final = 0.205412 0.278056 Force max component initial, final = 0.135801 0.150978 Final line search alpha, max atom move = 8.23579e-08 1.24343e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02042 | 0.02042 | 0.02042 | 0.0 | 79.61 Neigh | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 8.31 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002256 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11498 -415.1266 -415.1266 33.388492 -13.163154 140.85639 -27.527756 -415.1266 0 11500 -415.1267 -415.1267 -6.5258775 48.044919 -143.58807 75.965517 -415.1267 0 11506 -415.12716 -415.12716 159.68502 144.05382 277.90765 57.093597 -415.12716 0 Loop time of 0.0272679 on 1 procs for 8 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126596261 -415.127157625 -415.127157625 Force two-norm initial, final = 0.233144 0.406792 Force max component initial, final = 0.170044 0.335461 Final line search alpha, max atom move = 3.9395e-08 1.32155e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020881 | 0.020881 | 0.020881 | 0.0 | 76.58 Neigh | 0.0033185 | 0.0033185 | 0.0033185 | 0.0 | 12.17 Comm | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 3.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.05 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.0021 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11506 -415.14173 -415.14173 39.001309 -45.497047 282.53949 -120.03851 -415.14173 0 11514 -415.14553 -415.14553 43.564367 68.414478 54.113489 8.1651363 -415.14553 0 Loop time of 0.0263379 on 1 procs for 8 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14173079 -415.145530199 -415.145530199 Force two-norm initial, final = 0.422112 0.121783 Force max component initial, final = 0.341027 0.0825976 Final line search alpha, max atom move = 6.22946e-07 5.14538e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018906 | 0.018906 | 0.018906 | 0.0 | 71.78 Neigh | 0.0046723 | 0.0046723 | 0.0046723 | 0.0 | 17.74 Comm | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001816 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11514 -415.16035 -415.16035 -74.311437 -102.99279 37.904857 -157.84638 -415.16035 0 11524 -415.16162 -415.16162 29.826957 27.143327 27.272202 35.065342 -415.16162 0 Loop time of 0.0286591 on 1 procs for 10 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160345891 -415.161622317 -415.161622317 Force two-norm initial, final = 0.25231 0.0770751 Force max component initial, final = 0.190513 0.0423228 Final line search alpha, max atom move = 1.21144e-06 5.12714e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018907 | 0.018907 | 0.018907 | 0.0 | 65.97 Neigh | 0.0067697 | 0.0067697 | 0.0067697 | 0.0 | 23.62 Comm | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001909 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11524 -415.1732 -415.1732 -50.600255 -61.724348 -7.5350459 -82.54137 -415.1732 0 11533 -415.17409 -415.17409 39.127322 16.912789 47.927109 52.542067 -415.17409 0 Loop time of 0.0307109 on 1 procs for 9 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173204488 -415.174093153 -415.174093153 Force two-norm initial, final = 0.145117 0.097027 Force max component initial, final = 0.0996082 0.0634026 Final line search alpha, max atom move = 1.03378e-06 6.55442e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022186 | 0.022186 | 0.022186 | 0.0 | 72.24 Neigh | 0.0050652 | 0.0050652 | 0.0050652 | 0.0 | 16.49 Comm | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002369 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11533 -415.17949 -415.17949 14.68743 34.237704 6.4017201 3.4228646 -415.17949 0 11534 -415.17949 -415.17949 14.68743 34.237704 6.4017201 3.4228646 -415.17949 0 Loop time of 0.0147059 on 1 procs for 1 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179492024 -415.179492024 -415.179492024 Force two-norm initial, final = 0.056841 0.056841 Force max component initial, final = 0.0413115 0.0413115 Final line search alpha, max atom move = 3.69359e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012949 | 0.012949 | 0.012949 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.26 Other | | 0.001312 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11534 -415.17597 -415.17597 54.314803 146.81419 -21.536015 37.666231 -415.17597 0 11535 -415.17597 -415.17597 54.314803 146.81419 -21.536015 37.666231 -415.17597 0 Loop time of 0.0167091 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175966759 -415.175966759 -415.175966759 Force two-norm initial, final = 0.189848 0.189848 Force max component initial, final = 0.177147 0.177147 Final line search alpha, max atom move = 2.1534e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014755 | 0.014755 | 0.014755 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001486 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11535 -415.16248 -415.16248 147.96769 321.68087 -27.283406 149.50561 -415.16248 0 11536 -415.16248 -415.16248 147.96769 321.68087 -27.283406 149.50561 -415.16248 0 Loop time of 0.0172372 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162476351 -415.162476351 -415.162476351 Force two-norm initial, final = 0.436634 0.436634 Force max component initial, final = 0.388143 0.388143 Final line search alpha, max atom move = 4.91404e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015207 | 0.015207 | 0.015207 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001545 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11536 -415.13885 -415.13885 266.38643 497.81985 -17.867427 319.20688 -415.13885 0 11562 -415.14106 -415.14106 25.371009 25.668341 25.989747 24.454938 -415.14106 0 Loop time of 0.0577359 on 1 procs for 26 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138852237 -415.141063211 -415.141063211 Force two-norm initial, final = 0.72917 0.0542022 Force max component initial, final = 0.600674 0.031382 Final line search alpha, max atom move = 2.66024e-06 8.34838e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04008 | 0.04008 | 0.04008 | 0.0 | 69.42 Neigh | 0.01091 | 0.01091 | 0.01091 | 0.0 | 18.90 Comm | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.004608 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11562 -415.11019 -415.11019 133.46261 138.75667 39.092808 222.53834 -415.11019 0 11563 -415.11019 -415.11019 133.46261 138.75667 39.092808 222.53834 -415.11019 0 Loop time of 0.019948 on 1 procs for 1 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110192251 -415.110192251 -415.110192251 Force two-norm initial, final = 0.331242 0.331242 Force max component initial, final = 0.268609 0.268609 Final line search alpha, max atom move = 7.10084e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016498 | 0.016498 | 0.016498 | 0.0 | 82.70 Neigh | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 5.03 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.14 Other | | 0.001781 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11563 -415.07026 -415.07026 209.55087 151.5825 45.095227 431.97489 -415.07026 0 11564 -415.07026 -415.07026 209.55087 151.5825 45.095227 431.97489 -415.07026 0 Loop time of 0.0202239 on 1 procs for 1 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.070260184 -415.070260184 -415.070260184 Force two-norm initial, final = 0.583166 0.583166 Force max component initial, final = 0.521404 0.521404 Final line search alpha, max atom move = 3.6581e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016676 | 0.016676 | 0.016676 | 0.0 | 82.46 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 5.34 Comm | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001825 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11564 -415.02194 -415.02194 255.5052 69.643611 45.176335 651.69565 -415.02194 0 11578 -415.02995 -415.02995 93.765114 96.858213 74.628646 109.80848 -415.02995 0 Loop time of 0.044874 on 1 procs for 14 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.021935767 -415.029946028 -415.029946028 Force two-norm initial, final = 0.840423 0.208154 Force max component initial, final = 0.786612 0.132482 Final line search alpha, max atom move = 2.8794e-07 3.8147e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030426 | 0.030426 | 0.030426 | 0.0 | 67.80 Neigh | 0.0090852 | 0.0090852 | 0.0090852 | 0.0 | 20.25 Comm | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.13 Other | | 0.003604 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11578 -414.98008 -414.98008 141.02011 -14.900926 81.916838 356.04441 -414.98008 0 11579 -414.98008 -414.98008 141.02011 -14.900926 81.916838 356.04441 -414.98008 0 Loop time of 0.022361 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.980079877 -414.980079877 -414.980079877 Force two-norm initial, final = 0.466989 0.466989 Force max component initial, final = 0.429899 0.429899 Final line search alpha, max atom move = 4.43674e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018486 | 0.018486 | 0.018486 | 0.0 | 82.67 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 4.94 Comm | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.00208 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11579 -414.92681 -414.92681 222.88536 -79.820943 99.130753 649.34628 -414.92681 0 11600 -414.93584 -414.93584 234.28276 221.97406 214.07812 266.79609 -414.93584 0 11617 -414.93808 -414.93808 62.570519 70.477265 16.687582 100.54671 -414.93808 0 Loop time of 0.080533 on 1 procs for 38 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.926812055 -414.938076016 -414.938076016 Force two-norm initial, final = 0.842784 0.159534 Force max component initial, final = 0.784041 0.121345 Final line search alpha, max atom move = 2.44464e-07 2.96644e-08 Iterations, force evaluations = 38 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049932 | 0.049932 | 0.049932 | 0.0 | 62.00 Neigh | 0.02182 | 0.02182 | 0.02182 | 0.0 | 27.09 Comm | 0.0030477 | 0.0030477 | 0.0030477 | 0.0 | 3.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005653 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11617 -414.92699 -414.92699 126.66749 74.834585 74.953661 230.21422 -414.92699 0 11618 -414.92699 -414.92699 126.66749 74.834585 74.953661 230.21422 -414.92699 0 Loop time of 0.0185239 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.926991849 -414.926991849 -414.926991849 Force two-norm initial, final = 0.313292 0.313292 Force max component initial, final = 0.278113 0.278113 Final line search alpha, max atom move = 6.85817e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015236 | 0.015236 | 0.015236 | 0.0 | 82.25 Neigh | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 5.71 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001601 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11618 -414.88274 -414.88274 299.08825 150.48428 130.77638 616.0041 -414.88274 0 11635 -414.88869 -414.88869 49.19424 53.012501 53.471972 41.098247 -414.88869 0 Loop time of 0.0485981 on 1 procs for 17 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.882741224 -414.888685738 -414.888685738 Force two-norm initial, final = 0.802287 0.123763 Force max component initial, final = 0.744172 0.0646478 Final line search alpha, max atom move = 4.71229e-07 3.04639e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03187 | 0.03187 | 0.03187 | 0.0 | 65.58 Neigh | 0.011443 | 0.011443 | 0.011443 | 0.0 | 23.55 Comm | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003486 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11635 -414.85696 -414.85696 264.34927 221.74503 120.37712 450.92566 -414.85696 0 11643 -414.86119 -414.86119 38.249432 33.3791 0.61945297 80.749744 -414.86119 0 Loop time of 0.030128 on 1 procs for 8 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856955421 -414.861193766 -414.861193766 Force two-norm initial, final = 0.646645 0.191727 Force max component initial, final = 0.54507 0.0976102 Final line search alpha, max atom move = 1.95405e-07 1.90735e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02155 | 0.02155 | 0.02155 | 0.0 | 71.53 Neigh | 0.0052769 | 0.0052769 | 0.0052769 | 0.0 | 17.51 Comm | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002232 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11643 -414.84329 -414.84329 240.63409 209.27672 64.04568 448.57988 -414.84329 0 11699 -414.86162 -414.86162 -27.399226 16.508747 -54.68751 -44.018915 -414.86162 0 Loop time of 0.0930891 on 1 procs for 56 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.843294381 -414.861618352 -414.861618352 Force two-norm initial, final = 0.623149 0.0968955 Force max component initial, final = 0.542547 0.0662065 Final line search alpha, max atom move = 1.34404e-06 8.89839e-08 Iterations, force evaluations = 56 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065797 | 0.065797 | 0.065797 | 0.0 | 70.68 Neigh | 0.017189 | 0.017189 | 0.017189 | 0.0 | 18.46 Comm | 0.0031552 | 0.0031552 | 0.0031552 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.09 Other | | 0.006864 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 37 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11699 -414.85675 -414.85675 123.46469 149.46418 -9.224047 230.15393 -414.85675 0 11700 -414.85675 -414.85675 123.46469 149.46418 -9.224047 230.15393 -414.85675 0 Loop time of 0.0190661 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85674972 -414.85674972 -414.85674972 Force two-norm initial, final = 0.344375 0.344375 Force max component initial, final = 0.278571 0.278571 Final line search alpha, max atom move = 6.84689e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015867 | 0.015867 | 0.015867 | 0.0 | 83.22 Neigh | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 5.76 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.16 Other | | 0.001533 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11700 -414.85476 -414.85476 236.95552 253.02522 22.007189 435.83415 -414.85476 0 11723 -414.85887 -414.85887 44.020506 33.844015 53.59026 44.627244 -414.85887 0 Loop time of 0.0368638 on 1 procs for 23 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854760664 -414.858867761 -414.858867761 Force two-norm initial, final = 0.627731 0.109192 Force max component initial, final = 0.527521 0.0649095 Final line search alpha, max atom move = 8.39536e-07 5.44938e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027189 | 0.027189 | 0.027189 | 0.0 | 73.75 Neigh | 0.0058162 | 0.0058162 | 0.0058162 | 0.0 | 15.78 Comm | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002598 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11723 -414.85983 -414.85983 105.52034 95.247135 66.945154 154.36872 -414.85983 0 11724 -414.85983 -414.85983 105.52034 95.247135 66.945154 154.36872 -414.85983 0 Loop time of 0.014961 on 1 procs for 1 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859830123 -414.859830123 -414.859830123 Force two-norm initial, final = 0.242762 0.242762 Force max component initial, final = 0.186925 0.186925 Final line search alpha, max atom move = 2.04076e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012277 | 0.012277 | 0.012277 | 0.0 | 82.06 Neigh | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 7.15 Comm | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.00116 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11724 -414.86045 -414.86045 121.33462 117.13312 67.431218 179.43952 -414.86045 0 11725 -414.86045 -414.86045 121.33462 117.13312 67.431218 179.43952 -414.86045 0 Loop time of 0.0193491 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860453552 -414.860453552 -414.860453552 Force two-norm initial, final = 0.280522 0.280522 Force max component initial, final = 0.217284 0.217284 Final line search alpha, max atom move = 8.77816e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016376 | 0.016376 | 0.016376 | 0.0 | 84.63 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 3.74 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001659 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11725 -414.86044 -414.86044 89.398564 96.319896 55.076282 116.79951 -414.86044 0 11726 -414.86044 -414.86044 89.398564 96.319896 55.076282 116.79951 -414.86044 0 Loop time of 0.0161009 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860440524 -414.860440524 -414.860440524 Force two-norm initial, final = 0.204061 0.204061 Force max component initial, final = 0.141433 0.141433 Final line search alpha, max atom move = 2.69718e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013587 | 0.013587 | 0.013587 | 0.0 | 84.38 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.45 Comm | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.14 Other | | 0.00132 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11726 -414.86006 -414.86006 14.305227 36.92562 30.064802 -24.07474 -414.86006 0 11727 -414.86006 -414.86006 14.305227 36.92562 30.064802 -24.07474 -414.86006 0 Loop time of 0.0136151 on 1 procs for 1 steps with 116 atoms 117.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860058347 -414.860058347 -414.860058347 Force two-norm initial, final = 0.085699 0.085699 Force max component initial, final = 0.0447133 0.0447133 Final line search alpha, max atom move = 8.53146e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012165 | 0.012165 | 0.012165 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.12 Other | | 0.001054 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11727 -414.86019 -414.86019 -96.128763 -53.277467 -7.9266714 -227.18215 -414.86019 0 11738 -414.86096 -414.86096 9.1557223 9.0429968 5.222179 13.201991 -414.86096 0 Loop time of 0.0300779 on 1 procs for 11 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860186694 -414.860960858 -414.860960858 Force two-norm initial, final = 0.29663 0.0451394 Force max component initial, final = 0.275095 0.0159882 Final line search alpha, max atom move = 4.77189e-06 7.62939e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019682 | 0.019682 | 0.019682 | 0.0 | 65.44 Neigh | 0.0074053 | 0.0074053 | 0.0074053 | 0.0 | 24.62 Comm | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.001812 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11738 -414.86401 -414.86401 -136.58652 -113.64015 -47.229393 -248.89 -414.86401 0 11746 -414.86549 -414.86549 36.634879 6.2449904 -14.413886 118.07353 -414.86549 0 Loop time of 0.0316961 on 1 procs for 8 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864006534 -414.865492302 -414.865492302 Force two-norm initial, final = 0.35126 0.151928 Force max component initial, final = 0.30132 0.142967 Final line search alpha, max atom move = 5.33647e-07 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022486 | 0.022486 | 0.022486 | 0.0 | 70.94 Neigh | 0.0056353 | 0.0056353 | 0.0056353 | 0.0 | 17.78 Comm | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.16 Other | | 0.002399 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11746 -414.87474 -414.87474 -144.55926 -151.67991 -80.409282 -201.58857 -414.87474 0 11760 -414.87792 -414.87792 48.65933 40.326381 -28.993851 134.64546 -414.87792 0 Loop time of 0.0378079 on 1 procs for 14 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874737336 -414.877919789 -414.877919789 Force two-norm initial, final = 0.341163 0.180126 Force max component initial, final = 0.243968 0.16296 Final line search alpha, max atom move = 2.25993e-07 3.68278e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027146 | 0.027146 | 0.027146 | 0.0 | 71.80 Neigh | 0.006501 | 0.006501 | 0.006501 | 0.0 | 17.19 Comm | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.22 Other | | 0.002755 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11760 -414.8968 -414.8968 -153.7419 -129.39189 -101.77598 -230.05782 -414.8968 0 11767 -414.89956 -414.89956 30.230264 30.501396 -50.375378 110.56477 -414.89956 0 Loop time of 0.028666 on 1 procs for 7 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896803582 -414.899557264 -414.899557264 Force two-norm initial, final = 0.372453 0.1775 Force max component initial, final = 0.278295 0.133754 Final line search alpha, max atom move = 2.85202e-07 3.8147e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02079 | 0.02079 | 0.02079 | 0.0 | 72.52 Neigh | 0.0047259 | 0.0047259 | 0.0047259 | 0.0 | 16.49 Comm | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002056 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11767 -414.92821 -414.92821 -153.4558 -83.755996 -120.24533 -256.36609 -414.92821 0 11783 -414.93476 -414.93476 53.166643 43.832773 24.109596 91.55756 -414.93476 0 Loop time of 0.0359619 on 1 procs for 16 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928214771 -414.934763191 -414.934763191 Force two-norm initial, final = 0.386078 0.149672 Force max component initial, final = 0.309987 0.110717 Final line search alpha, max atom move = 3.44546e-07 3.8147e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024958 | 0.024958 | 0.024958 | 0.0 | 69.40 Neigh | 0.0073822 | 0.0073822 | 0.0073822 | 0.0 | 20.53 Comm | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002285 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11783 -414.97125 -414.97125 -76.997052 45.019997 -34.047234 -241.96392 -414.97125 0 11792 -414.97457 -414.97457 54.312785 -1.2760648 45.434489 118.77993 -414.97457 0 Loop time of 0.0324419 on 1 procs for 9 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.971247484 -414.974569314 -414.974569314 Force two-norm initial, final = 0.332016 0.185393 Force max component initial, final = 0.292412 0.143583 Final line search alpha, max atom move = 2.49969e-07 3.58912e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023597 | 0.023597 | 0.023597 | 0.0 | 72.74 Neigh | 0.005367 | 0.005367 | 0.005367 | 0.0 | 16.54 Comm | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.00239 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11792 -415.01171 -415.01171 -40.049939 59.362576 -1.3459329 -178.16646 -415.01171 0 11800 -415.01529 -415.01529 -65.629512 -38.879135 -56.02007 -101.98933 -415.01529 0 11822 -415.02007 -415.02007 67.005997 94.133734 61.805002 45.079253 -415.02007 0 Loop time of 0.061785 on 1 procs for 30 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.011712653 -415.020068938 -415.020068938 Force two-norm initial, final = 0.26857 0.157293 Force max component initial, final = 0.215244 0.11365 Final line search alpha, max atom move = 3.11243e-07 3.53729e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041322 | 0.041322 | 0.041322 | 0.0 | 66.88 Neigh | 0.013962 | 0.013962 | 0.013962 | 0.0 | 22.60 Comm | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 3.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.00425 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11822 -415.05531 -415.05531 -33.323476 122.32808 24.903665 -247.20217 -415.05531 0 11826 -415.05545 -415.05545 56.586344 72.183377 60.089976 37.48568 -415.05545 0 Loop time of 0.021965 on 1 procs for 4 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.055307225 -415.055447364 -415.055447364 Force two-norm initial, final = 0.357321 0.175686 Force max component initial, final = 0.298531 0.0871393 Final line search alpha, max atom move = 2.18885e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018646 | 0.018646 | 0.018646 | 0.0 | 84.89 Neigh | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 5.02 Comm | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001595 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11826 -415.08239 -415.08239 -74.02926 3.1252715 19.483238 -244.69629 -415.08239 0 11866 -415.09531 -415.09531 23.473943 2.6074615 79.629883 -11.815516 -415.09531 0 Loop time of 0.085216 on 1 procs for 40 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.082386128 -415.095305146 -415.095305146 Force two-norm initial, final = 0.364637 0.123399 Force max component initial, final = 0.295464 0.0961093 Final line search alpha, max atom move = 7.93825e-07 7.62939e-08 Iterations, force evaluations = 40 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050955 | 0.050955 | 0.050955 | 0.0 | 59.80 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 30.11 Comm | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.07 Other | | 0.005269 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 54 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -415.12026 -415.12026 -150.90103 -174.19946 44.719905 -323.22354 -415.12026 0 11900 -415.12792 -415.12792 0.95048818 -6.7345496 -40.222703 49.808718 -415.12792 0 11931 -415.1343 -415.1343 14.024058 25.283118 -6.8527517 23.641809 -415.1343 0 Loop time of 0.124532 on 1 procs for 65 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120255138 -415.134304902 -415.134304902 Force two-norm initial, final = 0.468996 0.0535585 Force max component initial, final = 0.390117 0.0304868 Final line search alpha, max atom move = 2.4351e-06 7.42386e-08 Iterations, force evaluations = 65 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081675 | 0.081675 | 0.081675 | 0.0 | 65.59 Neigh | 0.029407 | 0.029407 | 0.029407 | 0.0 | 23.61 Comm | 0.0044775 | 0.0044775 | 0.0044775 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.08 Other | | 0.008856 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11931 -415.1592 -415.1592 -192.36986 -222.39596 -25.517613 -329.19601 -415.1592 0 11938 -415.16039 -415.16039 80.268781 117.74211 -79.148206 202.21244 -415.16039 0 Loop time of 0.0305438 on 1 procs for 7 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159202365 -415.160394788 -415.160394788 Force two-norm initial, final = 0.490083 0.301545 Force max component initial, final = 0.39705 0.243956 Final line search alpha, max atom move = 8.02223e-08 1.95707e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024105 | 0.024105 | 0.024105 | 0.0 | 78.92 Neigh | 0.0029562 | 0.0029562 | 0.0029562 | 0.0 | 9.68 Comm | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002482 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11938 -415.17608 -415.17608 -97.490175 -130.28413 -79.380088 -82.806303 -415.17608 0 11946 -415.17767 -415.17767 25.295322 9.9005858 18.013217 47.972164 -415.17767 0 Loop time of 0.0278111 on 1 procs for 8 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.17607672 -415.177668567 -415.177668567 Force two-norm initial, final = 0.229264 0.0884731 Force max component initial, final = 0.157072 0.0578333 Final line search alpha, max atom move = 1.3192e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020989 | 0.020989 | 0.020989 | 0.0 | 75.47 Neigh | 0.0033071 | 0.0033071 | 0.0033071 | 0.0 | 11.89 Comm | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 5.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002077 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11946 -415.1834 -415.1834 -83.426134 -169.406 46.283947 -127.15635 -415.1834 0 11951 -415.18348 -415.18348 62.211306 39.68726 107.66565 39.281006 -415.18348 0 Loop time of 0.024406 on 1 procs for 5 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183397619 -415.183481588 -415.183481588 Force two-norm initial, final = 0.268876 0.159066 Force max component initial, final = 0.20419 0.129734 Final line search alpha, max atom move = 3.832e-07 4.97141e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020109 | 0.020109 | 0.020109 | 0.0 | 82.40 Neigh | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 5.72 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.002149 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11951 -415.17832 -415.17832 45.444765 -20.860283 153.349 3.8455831 -415.17832 0 11954 -415.17832 -415.17832 -87.154921 -93.595935 -82.066084 -85.802744 -415.17832 0 Loop time of 0.0199971 on 1 procs for 3 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178316423 -415.178322923 -415.178322923 Force two-norm initial, final = 0.198184 0.194038 Force max component initial, final = 0.184799 0.112817 Final line search alpha, max atom move = 2.27394e-07 2.56539e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01777 | 0.01777 | 0.01777 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001686 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11954 -415.1647 -415.1647 -11.481559 -22.721255 -31.112273 19.388851 -415.1647 0 11958 -415.16474 -415.16474 0.4393465 11.884154 22.10066 -32.666774 -415.16474 0 Loop time of 0.0269361 on 1 procs for 4 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16470026 -415.164737193 -415.164737193 Force two-norm initial, final = 0.0946917 0.091845 Force max component initial, final = 0.0374995 0.0393683 Final line search alpha, max atom move = 9.68978e-07 3.8147e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021571 | 0.021571 | 0.021571 | 0.0 | 80.08 Neigh | 0.002141 | 0.002141 | 0.002141 | 0.0 | 7.95 Comm | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002362 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11958 -415.14578 -415.14578 146.78548 177.24324 72.312351 190.80084 -415.14578 0 11959 -415.14578 -415.14578 146.78548 177.24324 72.312351 190.80084 -415.14578 0 Loop time of 0.0203211 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145780504 -415.145780504 -415.145780504 Force two-norm initial, final = 0.349964 0.349964 Force max component initial, final = 0.229969 0.229969 Final line search alpha, max atom move = 8.29393e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01687 | 0.01687 | 0.01687 | 0.0 | 83.02 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 5.64 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001688 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11959 -415.12457 -415.12457 321.19537 356.39747 123.6402 483.54845 -415.12457 0 11984 -415.12851 -415.12851 72.014315 78.586576 20.927695 116.52867 -415.12851 0 Loop time of 0.057894 on 1 procs for 25 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124565403 -415.128508771 -415.128508771 Force two-norm initial, final = 0.766047 0.17422 Force max component initial, final = 0.582813 0.140454 Final line search alpha, max atom move = 2.71598e-07 3.8147e-08 Iterations, force evaluations = 25 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03893 | 0.03893 | 0.03893 | 0.0 | 67.24 Neigh | 0.012442 | 0.012442 | 0.012442 | 0.0 | 21.49 Comm | 0.0025237 | 0.0025237 | 0.0025237 | 0.0 | 4.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003953 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11984 -415.11047 -415.11047 231.43525 206.26652 69.915168 418.12407 -415.11047 0 12000 -415.11181 -415.11181 -11.684261 -19.098783 -31.597703 15.643704 -415.11181 0 12018 -415.1125 -415.1125 87.91893 90.463532 35.745703 137.54756 -415.1125 0 Loop time of 0.0653949 on 1 procs for 34 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110474185 -415.112503582 -415.112503582 Force two-norm initial, final = 0.573633 0.205505 Force max component initial, final = 0.50417 0.165826 Final line search alpha, max atom move = 1.7313e-07 2.87094e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04046 | 0.04046 | 0.04046 | 0.0 | 61.87 Neigh | 0.018277 | 0.018277 | 0.018277 | 0.0 | 27.95 Comm | 0.0025413 | 0.0025413 | 0.0025413 | 0.0 | 3.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004045 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12018 -415.09808 -415.09808 215.59794 145.03119 86.740973 415.02165 -415.09808 0 12019 -415.09808 -415.09808 215.59794 145.03119 86.740973 415.02165 -415.09808 0 Loop time of 0.0219359 on 1 procs for 1 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098082381 -415.098082381 -415.098082381 Force two-norm initial, final = 0.543941 0.543941 Force max component initial, final = 0.500579 0.500579 Final line search alpha, max atom move = 3.81029e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018606 | 0.018606 | 0.018606 | 0.0 | 84.82 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 3.34 Comm | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001935 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12019 -415.08638 -415.08638 322.28726 150.42643 141.23394 675.20141 -415.08638 0 12038 -415.08906 -415.08906 150.28468 137.61699 28.372776 284.86427 -415.08906 0 Loop time of 0.047096 on 1 procs for 19 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086376988 -415.089062848 -415.089062848 Force two-norm initial, final = 0.858221 0.384329 Force max component initial, final = 0.814395 0.343495 Final line search alpha, max atom move = 6.83436e-08 2.34757e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029336 | 0.029336 | 0.029336 | 0.0 | 62.29 Neigh | 0.013147 | 0.013147 | 0.013147 | 0.0 | 27.92 Comm | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.002822 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12038 -415.08263 -415.08263 234.4343 134.09031 73.51162 495.70096 -415.08263 0 12039 -415.08263 -415.08263 234.4343 134.09031 73.51162 495.70096 -415.08263 0 Loop time of 0.020982 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.082629744 -415.082629744 -415.082629744 Force two-norm initial, final = 0.628354 0.628354 Force max component initial, final = 0.59809 0.59809 Final line search alpha, max atom move = 1.59453e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017808 | 0.017808 | 0.017808 | 0.0 | 84.87 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 3.34 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001843 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12039 -415.0804 -415.0804 306.94731 141.20912 102.77451 676.8583 -415.0804 0 12044 -415.08055 -415.08055 84.905182 63.112782 53.356746 138.24602 -415.08055 0 Loop time of 0.029804 on 1 procs for 5 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080396311 -415.080545381 -415.080545381 Force two-norm initial, final = 0.847117 0.210009 Force max component initial, final = 0.816666 0.166734 Final line search alpha, max atom move = 2.28789e-07 3.8147e-08 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021469 | 0.021469 | 0.021469 | 0.0 | 72.04 Neigh | 0.0049682 | 0.0049682 | 0.0049682 | 0.0 | 16.67 Comm | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002292 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12044 -415.08292 -415.08292 143.61139 90.580152 61.53508 278.71893 -415.08292 0 12045 -415.08292 -415.08292 143.61139 90.580152 61.53508 278.71893 -415.08292 0 Loop time of 0.016407 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08291649 -415.08291649 -415.08291649 Force two-norm initial, final = 0.373848 0.373848 Force max component initial, final = 0.336394 0.336394 Final line search alpha, max atom move = 5.66998e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01388 | 0.01388 | 0.01388 | 0.0 | 84.60 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 4.24 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.00133 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12045 -415.08967 -415.08967 186.06908 134.25156 49.318562 374.63713 -415.08967 0 12046 -415.08967 -415.08967 186.06908 134.25156 49.318562 374.63713 -415.08967 0 Loop time of 0.0208871 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.089671782 -415.089671782 -415.089671782 Force two-norm initial, final = 0.494801 0.494801 Force max component initial, final = 0.452161 0.452161 Final line search alpha, max atom move = 4.21829e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017661 | 0.017661 | 0.017661 | 0.0 | 84.55 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.50 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001847 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12046 -415.10028 -415.10028 206.41544 177.6301 23.731184 417.88504 -415.10028 0 12047 -415.10028 -415.10028 206.41544 177.6301 23.731184 417.88504 -415.10028 0 Loop time of 0.01633 on 1 procs for 1 steps with 116 atoms 122.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.100275067 -415.100275067 -415.100275067 Force two-norm initial, final = 0.558135 0.558135 Force max component initial, final = 0.504358 0.504358 Final line search alpha, max atom move = 3.78173e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013731 | 0.013731 | 0.013731 | 0.0 | 84.09 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 4.37 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.00137 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12047 -415.11382 -415.11382 195.95937 189.15221 -3.958336 402.68424 -415.11382 0 12048 -415.11382 -415.11382 195.95937 189.15221 -3.958336 402.68424 -415.11382 0 Loop time of 0.0153871 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113818424 -415.113818424 -415.113818424 Force two-norm initial, final = 0.54545 0.54545 Force max component initial, final = 0.486012 0.486012 Final line search alpha, max atom move = 3.92449e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012963 | 0.012963 | 0.012963 | 0.0 | 84.24 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 4.73 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001199 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12048 -415.12902 -415.12902 141.3577 129.75479 -26.983585 321.30188 -415.12902 0 12049 -415.12902 -415.12902 141.3577 129.75479 -26.983585 321.30188 -415.12902 0 Loop time of 0.0166049 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129022698 -415.129022698 -415.129022698 Force two-norm initial, final = 0.43051 0.43051 Force max component initial, final = 0.387789 0.387789 Final line search alpha, max atom move = 4.91852e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014046 | 0.014046 | 0.014046 | 0.0 | 84.59 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 4.40 Comm | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001312 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12049 -415.14452 -415.14452 40.146231 -18.061773 -43.6918 182.19227 -415.14452 0 12050 -415.14452 -415.14452 40.146231 -18.061773 -43.6918 182.19227 -415.14452 0 Loop time of 0.0203459 on 1 procs for 1 steps with 116 atoms 118.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14451594 -415.14451594 -415.14451594 Force two-norm initial, final = 0.258528 0.258528 Force max component initial, final = 0.219893 0.219893 Final line search alpha, max atom move = 1.73479e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01687 | 0.01687 | 0.01687 | 0.0 | 82.91 Neigh | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 5.12 Comm | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.00178 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12050 -415.15912 -415.15912 -88.473481 -220.77298 -59.341185 14.693721 -415.15912 0 12058 -415.16143 -415.16143 13.730599 33.013676 7.0598739 1.118246 -415.16143 0 Loop time of 0.0268381 on 1 procs for 8 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159123478 -415.161430979 -415.161430979 Force two-norm initial, final = 0.325329 0.0674069 Force max component initial, final = 0.266458 0.0398537 Final line search alpha, max atom move = 2.0773e-06 8.27881e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020495 | 0.020495 | 0.020495 | 0.0 | 76.37 Neigh | 0.003289 | 0.003289 | 0.003289 | 0.0 | 12.25 Comm | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002126 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12058 -415.17521 -415.17521 -101.29185 -139.46425 -15.401521 -149.00979 -415.17521 0 12071 -415.17594 -415.17594 6.8086236 34.742808 -126.86089 112.54396 -415.17594 0 Loop time of 0.0449202 on 1 procs for 13 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175212891 -415.175935704 -415.175935704 Force two-norm initial, final = 0.255742 0.210091 Force max component initial, final = 0.179815 0.153009 Final line search alpha, max atom move = 1.95281e-07 2.98797e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030961 | 0.030961 | 0.030961 | 0.0 | 68.93 Neigh | 0.0085971 | 0.0085971 | 0.0085971 | 0.0 | 19.14 Comm | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003671 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12071 -415.18548 -415.18548 -54.4719 -32.679039 -153.29514 22.558475 -415.18548 0 12073 -415.18551 -415.18551 44.951246 59.231976 -10.917126 86.538888 -415.18551 0 Loop time of 0.0183971 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.18548322 -415.18551246 -415.18551246 Force two-norm initial, final = 0.194476 0.132289 Force max component initial, final = 0.184957 0.104397 Final line search alpha, max atom move = 3.33826e-07 3.48506e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015103 | 0.015103 | 0.015103 | 0.0 | 82.10 Neigh | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 5.70 Comm | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001679 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12073 -415.18761 -415.18761 56.831762 118.96557 -29.322984 80.8527 -415.18761 0 12074 -415.18761 -415.18761 56.831762 118.96557 -29.322984 80.8527 -415.18761 0 Loop time of 0.0179529 on 1 procs for 1 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187607158 -415.187607158 -415.187607158 Force two-norm initial, final = 0.180554 0.180554 Force max component initial, final = 0.143518 0.143518 Final line search alpha, max atom move = 2.65798e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015662 | 0.015662 | 0.015662 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.00173 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12074 -415.18013 -415.18013 140.47631 286.00599 -29.869856 165.29279 -415.18013 0 12075 -415.18013 -415.18013 140.47631 286.00599 -29.869856 165.29279 -415.18013 0 Loop time of 0.0195532 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180127569 -415.180127569 -415.180127569 Force two-norm initial, final = 0.400887 0.400887 Force max component initial, final = 0.345034 0.345034 Final line search alpha, max atom move = 5.52801e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017078 | 0.017078 | 0.017078 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001896 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12075 -415.16203 -415.16203 270.10645 501.36423 -12.288949 321.24407 -415.16203 0 12089 -415.16293 -415.16293 21.196242 17.135882 24.816917 21.635926 -415.16293 0 Loop time of 0.0315049 on 1 procs for 14 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16202968 -415.162929512 -415.162929512 Force two-norm initial, final = 0.723046 0.0578974 Force max component initial, final = 0.604839 0.0299614 Final line search alpha, max atom move = 1.93719e-06 5.80409e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025511 | 0.025511 | 0.025511 | 0.0 | 80.97 Neigh | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 6.90 Comm | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002811 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12089 -415.13556 -415.13556 160.67248 206.99617 51.241217 223.78005 -415.13556 0 12091 -415.13557 -415.13557 -55.634816 -24.963201 -132.25057 -9.6906809 -415.13557 0 Loop time of 0.0193689 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135561467 -415.135566427 -415.135566427 Force two-norm initial, final = 0.389352 0.197263 Force max component initial, final = 0.270059 0.159642 Final line search alpha, max atom move = 2.71614e-07 4.33611e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016355 | 0.016355 | 0.016355 | 0.0 | 84.44 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.70 Comm | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001684 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12091 -415.09827 -415.09827 60.154084 79.250571 -110.95378 212.16546 -415.09827 0 12092 -415.09827 -415.09827 60.154084 79.250571 -110.95378 212.16546 -415.09827 0 Loop time of 0.0199609 on 1 procs for 1 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098274142 -415.098274142 -415.098274142 Force two-norm initial, final = 0.369014 0.369014 Force max component initial, final = 0.256117 0.256117 Final line search alpha, max atom move = 7.44718e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016432 | 0.016432 | 0.016432 | 0.0 | 82.32 Neigh | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 5.33 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001837 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12092 -415.0516 -415.0516 138.50689 74.053025 -97.731993 439.19964 -415.0516 0 12100 -415.05974 -415.05974 78.140335 88.721911 302.78222 -157.08312 -415.05974 0 12107 -415.06131 -415.06131 66.094263 26.103871 28.397542 143.78138 -415.06131 0 Loop time of 0.0465591 on 1 procs for 15 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.051596903 -415.061309895 -415.061309895 Force two-norm initial, final = 0.633867 0.192742 Force max component initial, final = 0.530182 0.17353 Final line search alpha, max atom move = 2.19829e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02852 | 0.02852 | 0.02852 | 0.0 | 61.25 Neigh | 0.012497 | 0.012497 | 0.012497 | 0.0 | 26.84 Comm | 0.001775 | 0.001775 | 0.001775 | 0.0 | 3.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.003709 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12107 -415.01196 -415.01196 117.70834 -69.077675 44.894958 377.30772 -415.01196 0 12196 -415.01945 -415.01945 83.884621 47.147031 87.11583 117.391 -415.01945 0 Loop time of 0.149524 on 1 procs for 89 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.011960052 -415.019451058 -415.019451058 Force two-norm initial, final = 0.491343 0.185817 Force max component initial, final = 0.455556 0.141684 Final line search alpha, max atom move = 1.89686e-07 2.68753e-08 Iterations, force evaluations = 89 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086791 | 0.086791 | 0.086791 | 0.0 | 58.04 Neigh | 0.04635 | 0.04635 | 0.04635 | 0.0 | 31.00 Comm | 0.0061898 | 0.0061898 | 0.0061898 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.07 Other | | 0.01008 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12196 -414.96957 -414.96957 151.35945 -61.991594 116.24188 399.82807 -414.96957 0 12199 -414.96965 -414.96965 91.858025 57.320322 88.428765 129.82499 -414.96965 0 Loop time of 0.018002 on 1 procs for 3 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.969568414 -414.969646605 -414.969646605 Force two-norm initial, final = 0.519637 0.228327 Force max component initial, final = 0.482848 0.156729 Final line search alpha, max atom move = 1.65969e-07 2.60123e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01425 | 0.01425 | 0.01425 | 0.0 | 79.16 Neigh | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 9.94 Comm | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.00137 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12199 -414.91762 -414.91762 198.41997 6.1872668 127.87418 461.19846 -414.91762 0 12200 -414.91765 -414.91765 -78.634965 -211.59548 -129.62842 105.319 -414.91765 0 12214 -414.92384 -414.92384 70.896322 91.090607 69.802329 51.79603 -414.92384 0 Loop time of 0.0425379 on 1 procs for 15 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.917616541 -414.923839467 -414.923839467 Force two-norm initial, final = 0.622162 0.163984 Force max component initial, final = 0.557016 0.11009 Final line search alpha, max atom move = 2.5094e-07 2.76261e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029746 | 0.029746 | 0.029746 | 0.0 | 69.93 Neigh | 0.0080094 | 0.0080094 | 0.0080094 | 0.0 | 18.83 Comm | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 3.55 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003216 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12214 -414.91502 -414.91502 142.20321 97.745779 151.18619 177.67766 -414.91502 0 12215 -414.91502 -414.91502 142.20321 97.745779 151.18619 177.67766 -414.91502 0 Loop time of 0.0204439 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.915017397 -414.915017397 -414.915017397 Force two-norm initial, final = 0.319267 0.319267 Force max component initial, final = 0.214672 0.214672 Final line search alpha, max atom move = 8.88492e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016858 | 0.016858 | 0.016858 | 0.0 | 82.46 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 5.20 Comm | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001866 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12215 -414.87047 -414.87047 325.66079 176.6362 216.94133 583.40486 -414.87047 0 12262 -414.88269 -414.88269 13.106025 13.635367 -18.527825 44.210532 -414.88269 0 Loop time of 0.096992 on 1 procs for 47 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870468901 -414.882689008 -414.882689008 Force two-norm initial, final = 0.812979 0.0775654 Force max component initial, final = 0.704877 0.0534099 Final line search alpha, max atom move = 1.42846e-06 7.62939e-08 Iterations, force evaluations = 47 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055295 | 0.055295 | 0.055295 | 0.0 | 57.01 Neigh | 0.031425 | 0.031425 | 0.031425 | 0.0 | 32.40 Comm | 0.0039725 | 0.0039725 | 0.0039725 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.08 Other | | 0.006225 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 62 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12262 -414.85584 -414.85584 233.99692 186.96693 50.383531 464.6403 -414.85584 0 12300 -414.86277 -414.86277 106.06004 96.648277 135.44035 86.091502 -414.86277 0 12301 -414.86277 -414.86277 106.06004 96.648277 135.44035 86.091502 -414.86277 0 Loop time of 0.0762949 on 1 procs for 39 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855836195 -414.862768908 -414.862768908 Force two-norm initial, final = 0.624316 0.234784 Force max component initial, final = 0.561848 0.163909 Final line search alpha, max atom move = 1.16367e-07 1.90735e-08 Iterations, force evaluations = 39 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052451 | 0.052451 | 0.052451 | 0.0 | 68.75 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 20.07 Comm | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 3.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.005782 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -414.84975 -414.84975 306.57019 268.79105 196.60544 454.31406 -414.84975 0 12329 -414.85316 -414.85316 5.8376588 4.9448683 -8.6666975 21.234806 -414.85316 0 Loop time of 0.0840259 on 1 procs for 28 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.849750123 -414.853157067 -414.853157067 Force two-norm initial, final = 0.695669 0.0670321 Force max component initial, final = 0.549616 0.0256905 Final line search alpha, max atom move = 1.48486e-06 3.8147e-08 Iterations, force evaluations = 28 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050015 | 0.050015 | 0.050015 | 0.0 | 59.52 Neigh | 0.025041 | 0.025041 | 0.025041 | 0.0 | 29.80 Comm | 0.0032785 | 0.0032785 | 0.0032785 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005621 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12329 -414.84871 -414.84871 165.1941 145.66349 37.816159 312.10265 -414.84871 0 12400 -414.85864 -414.85864 -3.4367103 -2.5709062 -49.212567 41.473342 -414.85864 0 12405 -414.8589 -414.8589 33.905121 24.404542 22.024125 55.286695 -414.8589 0 Loop time of 0.136951 on 1 procs for 76 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.848714344 -414.858901756 -414.858901756 Force two-norm initial, final = 0.436804 0.0943285 Force max component initial, final = 0.377782 0.0669157 Final line search alpha, max atom move = 9.19617e-07 6.15368e-08 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078513 | 0.078513 | 0.078513 | 0.0 | 57.33 Neigh | 0.044178 | 0.044178 | 0.044178 | 0.0 | 32.26 Comm | 0.0054104 | 0.0054104 | 0.0054104 | 0.0 | 3.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.07 Other | | 0.008731 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 93 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12405 -414.86106 -414.86106 133.84679 117.13375 46.963224 237.44338 -414.86106 0 12457 -414.86749 -414.86749 9.7053265 -1.2499442 -9.0982777 39.464201 -414.86749 0 Loop time of 0.090672 on 1 procs for 52 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861058311 -414.867486542 -414.867486542 Force two-norm initial, final = 0.333022 0.0531845 Force max component initial, final = 0.287521 0.047788 Final line search alpha, max atom move = 2.82745e-06 1.35118e-07 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05497 | 0.05497 | 0.05497 | 0.0 | 60.63 Neigh | 0.026223 | 0.026223 | 0.026223 | 0.0 | 28.92 Comm | 0.0035701 | 0.0035701 | 0.0035701 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.07 Other | | 0.005841 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 59 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12457 -414.87079 -414.87079 59.627641 49.716265 0.33030352 128.83636 -414.87079 0 12458 -414.87079 -414.87079 59.627641 49.716265 0.33030352 128.83636 -414.87079 0 Loop time of 0.015152 on 1 procs for 1 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870788652 -414.870788652 -414.870788652 Force two-norm initial, final = 0.169677 0.169677 Force max component initial, final = 0.156047 0.156047 Final line search alpha, max atom move = 2.44459e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012727 | 0.012727 | 0.012727 | 0.0 | 83.99 Neigh | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 4.79 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001188 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12458 -414.87181 -414.87181 70.300392 65.570928 -0.35118374 145.68143 -414.87181 0 12460 -414.87181 -414.87181 69.05732 64.313484 -1.3125266 144.171 -414.87181 0 Loop time of 0.0170231 on 1 procs for 2 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871810529 -414.871810779 -414.871810779 Force two-norm initial, final = 0.196248 0.193995 Force max component initial, final = 0.176449 0.17462 Final line search alpha, max atom move = 2.18457e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013789 | 0.013789 | 0.013789 | 0.0 | 81.00 Neigh | 0.001436 | 0.001436 | 0.001436 | 0.0 | 8.44 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001246 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12460 -414.87015 -414.87015 39.954614 42.444376 -11.695096 89.114562 -414.87015 0 12461 -414.87015 -414.87015 39.954614 42.444376 -11.695096 89.114562 -414.87015 0 Loop time of 0.015332 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870151489 -414.870151489 -414.870151489 Force two-norm initial, final = 0.122619 0.122619 Force max component initial, final = 0.107936 0.107936 Final line search alpha, max atom move = 7.06846e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012927 | 0.012927 | 0.012927 | 0.0 | 84.31 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.71 Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001235 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12461 -414.86648 -414.86648 -25.578741 -12.203019 -32.331016 -32.202189 -414.86648 0 12476 -414.86683 -414.86683 8.9827581 12.957699 -12.06603 26.056606 -414.86683 0 Loop time of 0.040524 on 1 procs for 15 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866483477 -414.866829379 -414.866829379 Force two-norm initial, final = 0.0643476 0.0441538 Force max component initial, final = 0.0391594 0.0315601 Final line search alpha, max atom move = 3.46089e-06 1.09226e-07 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029689 | 0.029689 | 0.029689 | 0.0 | 73.26 Neigh | 0.0064309 | 0.0064309 | 0.0064309 | 0.0 | 15.87 Comm | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002938 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12476 -414.86316 -414.86316 -91.295281 -71.581172 -45.443613 -156.86106 -414.86316 0 12493 -414.86386 -414.86386 36.48238 24.211885 -2.3497676 87.585024 -414.86386 0 Loop time of 0.045634 on 1 procs for 17 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863163145 -414.86385553 -414.86385553 Force two-norm initial, final = 0.224539 0.116025 Force max component initial, final = 0.189977 0.106083 Final line search alpha, max atom move = 7.19194e-07 7.62939e-08 Iterations, force evaluations = 17 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03016 | 0.03016 | 0.03016 | 0.0 | 66.09 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 23.54 Comm | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.11 Other | | 0.002965 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12493 -414.86317 -414.86317 -101.66879 -93.898969 -50.537128 -160.57028 -414.86317 0 12500 -414.86419 -414.86419 46.364916 50.479496 66.20523 22.410021 -414.86419 0 12509 -414.86449 -414.86449 11.159547 11.030522 10.905115 11.543004 -414.86449 0 Loop time of 0.047353 on 1 procs for 16 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863165893 -414.864492394 -414.864492394 Force two-norm initial, final = 0.251241 0.0415408 Force max component initial, final = 0.194422 0.0139759 Final line search alpha, max atom move = 5.45896e-06 7.62939e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032339 | 0.032339 | 0.032339 | 0.0 | 68.29 Neigh | 0.0099087 | 0.0099087 | 0.0099087 | 0.0 | 20.93 Comm | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 3.57 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003359 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12509 -414.86996 -414.86996 -165.1191 -144.2502 -51.906911 -299.20018 -414.86996 0 12517 -414.87204 -414.87204 -95.5424 -89.625563 -130.54434 -66.4573 -414.87204 0 Loop time of 0.02776 on 1 procs for 8 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869962792 -414.872042393 -414.872042393 Force two-norm initial, final = 0.422275 0.21845 Force max component initial, final = 0.362189 0.157958 Final line search alpha, max atom move = 3.37707e-07 5.33437e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020637 | 0.020637 | 0.020637 | 0.0 | 74.34 Neigh | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 14.40 Comm | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002163 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12517 -414.88641 -414.88641 -296.55485 -262.28641 -203.92299 -423.45514 -414.88641 0 12544 -414.89451 -414.89451 47.454841 50.683149 23.249992 68.431382 -414.89451 0 Loop time of 0.053792 on 1 procs for 27 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.886406339 -414.894510557 -414.894510557 Force two-norm initial, final = 0.666507 0.114433 Force max component initial, final = 0.512486 0.0828147 Final line search alpha, max atom move = 6.62713e-07 5.48824e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034723 | 0.034723 | 0.034723 | 0.0 | 64.55 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 25.09 Comm | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003523 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12544 -414.92236 -414.92236 -140.07784 -60.169923 -53.664163 -306.39944 -414.92236 0 12559 -414.92625 -414.92625 38.582055 51.168368 19.556884 45.020912 -414.92625 0 Loop time of 0.041343 on 1 procs for 15 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.922357559 -414.926248115 -414.926248115 Force two-norm initial, final = 0.404011 0.129136 Force max component initial, final = 0.370523 0.0618468 Final line search alpha, max atom move = 6.16798e-07 3.8147e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029174 | 0.029174 | 0.029174 | 0.0 | 70.57 Neigh | 0.0075328 | 0.0075328 | 0.0075328 | 0.0 | 18.22 Comm | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003181 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12559 -414.9608 -414.9608 -100.84453 48.304098 -54.244697 -296.59298 -414.9608 0 12600 -414.97049 -414.97049 -236.87578 -337.58383 -52.630001 -320.41352 -414.97049 0 12634 -414.97147 -414.97147 9.5544472 8.1703285 -6.2838414 26.776855 -414.97147 0 Loop time of 0.114583 on 1 procs for 75 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.960803898 -414.97146887 -414.97146887 Force two-norm initial, final = 0.407485 0.0457205 Force max component initial, final = 0.358508 0.0323823 Final line search alpha, max atom move = 5.01593e-06 1.62428e-07 Iterations, force evaluations = 75 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072449 | 0.072449 | 0.072449 | 0.0 | 63.23 Neigh | 0.030102 | 0.030102 | 0.030102 | 0.0 | 26.27 Comm | 0.0042799 | 0.0042799 | 0.0042799 | 0.0 | 3.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.07 Other | | 0.007661 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12634 -415.01093 -415.01093 -95.345398 79.442471 -70.934481 -294.54418 -415.01093 0 12664 -415.01425 -415.01425 23.586236 15.033708 18.849067 36.875934 -415.01425 0 Loop time of 0.0653689 on 1 procs for 30 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.010928258 -415.01425384 -415.01425384 Force two-norm initial, final = 0.395012 0.0711676 Force max component initial, final = 0.355844 0.0445651 Final line search alpha, max atom move = 1.27449e-06 5.67978e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040819 | 0.040819 | 0.040819 | 0.0 | 62.44 Neigh | 0.01764 | 0.01764 | 0.01764 | 0.0 | 26.98 Comm | 0.0025501 | 0.0025501 | 0.0025501 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004305 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12664 -415.05096 -415.05096 -93.052723 43.124346 -40.953905 -281.32861 -415.05096 0 12674 -415.05251 -415.05251 25.086701 13.090763 10.456508 51.712831 -415.05251 0 Loop time of 0.035073 on 1 procs for 10 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.050956553 -415.05250523 -415.05250523 Force two-norm initial, final = 0.36481 0.0952811 Force max component initial, final = 0.339768 0.0624741 Final line search alpha, max atom move = 1.27997e-06 7.99649e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025113 | 0.025113 | 0.025113 | 0.0 | 71.60 Neigh | 0.0061648 | 0.0061648 | 0.0061648 | 0.0 | 17.58 Comm | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002604 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12674 -415.08232 -415.08232 -125.6285 -60.504725 -51.642944 -264.73784 -415.08232 0 12700 -415.09203 -415.09203 -3.0741107 258.0029 -31.134242 -236.09099 -415.09203 0 12741 -415.09492 -415.09492 7.4098755 -13.585545 -11.189712 47.004883 -415.09492 0 Loop time of 0.126924 on 1 procs for 67 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.082317295 -415.094922838 -415.094922838 Force two-norm initial, final = 0.368188 0.0793997 Force max component initial, final = 0.319659 0.0567879 Final line search alpha, max atom move = 1.40277e-06 7.96604e-08 Iterations, force evaluations = 67 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07691 | 0.07691 | 0.07691 | 0.0 | 60.60 Neigh | 0.037091 | 0.037091 | 0.037091 | 0.0 | 29.22 Comm | 0.0048382 | 0.0048382 | 0.0048382 | 0.0 | 3.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.09 Other | | 0.007947 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 88 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12741 -415.12354 -415.12354 -192.55211 -201.33326 -67.186772 -309.13629 -415.12354 0 12748 -415.1256 -415.1256 20.132442 26.080308 5.649202 28.667815 -415.1256 0 Loop time of 0.0309801 on 1 procs for 7 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123543063 -415.125599665 -415.125599665 Force two-norm initial, final = 0.471658 0.0919235 Force max component initial, final = 0.373067 0.0345988 Final line search alpha, max atom move = 1.10255e-06 3.8147e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022027 | 0.022027 | 0.022027 | 0.0 | 71.10 Neigh | 0.0054481 | 0.0054481 | 0.0054481 | 0.0 | 17.59 Comm | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002457 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12748 -415.14706 -415.14706 -202.64409 -245.36602 -51.383447 -311.18279 -415.14706 0 12771 -415.154 -415.154 74.963625 88.056924 58.769385 78.064566 -415.154 0 Loop time of 0.043396 on 1 procs for 23 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147058768 -415.154001271 -415.154001271 Force two-norm initial, final = 0.501596 0.171558 Force max component initial, final = 0.375402 0.106181 Final line search alpha, max atom move = 3.63507e-07 3.85976e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034059 | 0.034059 | 0.034059 | 0.0 | 78.48 Neigh | 0.0046937 | 0.0046937 | 0.0046937 | 0.0 | 10.82 Comm | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.11 Other | | 0.003289 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12771 -415.16962 -415.16962 -134.43517 -198.16773 19.123753 -224.26155 -415.16962 0 12800 -415.18281 -415.18281 11.80547 84.695182 14.582467 -63.861239 -415.18281 0 12807 -415.18475 -415.18475 41.440073 109.08536 49.877204 -34.642344 -415.18475 0 Loop time of 0.0647631 on 1 procs for 36 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169615864 -415.184746115 -415.184746115 Force two-norm initial, final = 0.382595 0.174478 Force max component initial, final = 0.270394 0.131458 Final line search alpha, max atom move = 2.90184e-07 3.8147e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042392 | 0.042392 | 0.042392 | 0.0 | 65.46 Neigh | 0.015709 | 0.015709 | 0.015709 | 0.0 | 24.26 Comm | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 3.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.004197 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12807 -415.1942 -415.1942 -104.84114 -110.90615 47.863481 -251.48074 -415.1942 0 12810 -415.19431 -415.19431 35.500251 33.177291 79.259339 -5.9358775 -415.19431 0 Loop time of 0.022999 on 1 procs for 3 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.194204656 -415.194312136 -415.194312136 Force two-norm initial, final = 0.351203 0.14528 Force max component initial, final = 0.303043 0.0954782 Final line search alpha, max atom move = 3.99536e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019184 | 0.019184 | 0.019184 | 0.0 | 83.41 Neigh | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 4.74 Comm | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002006 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12810 -415.1921 -415.1921 -3.1482397 -48.206657 102.95498 -64.193039 -415.1921 0 12811 -415.1921 -415.1921 -3.1482397 -48.206657 102.95498 -64.193039 -415.1921 0 Loop time of 0.015511 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.192099438 -415.192099438 -415.192099438 Force two-norm initial, final = 0.189935 0.189935 Force max component initial, final = 0.12404 0.12404 Final line search alpha, max atom move = 3.07537e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013859 | 0.013859 | 0.013859 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.00123 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12811 -415.18072 -415.18072 75.731929 33.196201 149.71993 44.279654 -415.18072 0 12813 -415.18073 -415.18073 41.885654 3.6166957 107.6629 14.377364 -415.18073 0 Loop time of 0.018204 on 1 procs for 2 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180720226 -415.18072672 -415.18072672 Force two-norm initial, final = 0.214578 0.161816 Force max component initial, final = 0.180383 0.129715 Final line search alpha, max atom move = 2.94084e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016113 | 0.016113 | 0.016113 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001588 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12813 -415.16347 -415.16347 208.44602 194.99224 172.59992 257.74591 -415.16347 0 12814 -415.16347 -415.16347 208.44602 194.99224 172.59992 257.74591 -415.16347 0 Loop time of 0.0168989 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.163465178 -415.163465178 -415.163465178 Force two-norm initial, final = 0.455472 0.455472 Force max component initial, final = 0.310547 0.310547 Final line search alpha, max atom move = 3.07095e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014409 | 0.014409 | 0.014409 | 0.0 | 85.27 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 4.28 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001273 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12814 -415.14333 -415.14333 409.85998 396.17407 253.79037 579.61551 -415.14333 0 12823 -415.14335 -415.14335 356.99352 343.83843 205.04699 522.09513 -415.14335 0 Loop time of 0.042645 on 1 procs for 9 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143334166 -415.143348763 -415.143348763 Force two-norm initial, final = 0.915849 0.811269 Force max component initial, final = 0.698354 0.629073 Final line search alpha, max atom move = 1.516e-08 9.53674e-09 Iterations, force evaluations = 9 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029252 | 0.029252 | 0.029252 | 0.0 | 68.59 Neigh | 0.0087204 | 0.0087204 | 0.0087204 | 0.0 | 20.45 Comm | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003129 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12823 -415.12281 -415.12281 547.88675 476.10194 297.61276 869.94556 -415.12281 0 12838 -415.12908 -415.12908 25.282099 11.61001 47.555618 16.68067 -415.12908 0 Loop time of 0.0374322 on 1 procs for 15 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122813052 -415.129078797 -415.129078797 Force two-norm initial, final = 1.27107 0.0962246 Force max component initial, final = 1.04823 0.0573688 Final line search alpha, max atom move = 1.32989e-06 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024986 | 0.024986 | 0.024986 | 0.0 | 66.75 Neigh | 0.0085964 | 0.0085964 | 0.0085964 | 0.0 | 22.97 Comm | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002472 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12838 -415.11327 -415.11327 183.25945 71.219866 136.55501 342.00348 -415.11327 0 12839 -415.11327 -415.11327 183.25945 71.219866 136.55501 342.00348 -415.11327 0 Loop time of 0.0191371 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113271773 -415.113271773 -415.113271773 Force two-norm initial, final = 0.469396 0.469396 Force max component initial, final = 0.412427 0.412427 Final line search alpha, max atom move = 4.6247e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015935 | 0.015935 | 0.015935 | 0.0 | 83.27 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 5.72 Comm | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001529 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12839 -415.1001 -415.1001 315.76153 79.868249 218.62627 648.79007 -415.1001 0 12860 -415.10664 -415.10664 -70.117547 -57.980123 -105.96825 -46.404265 -415.10664 0 Loop time of 0.0526319 on 1 procs for 21 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.100099616 -415.106635045 -415.106635045 Force two-norm initial, final = 0.849631 0.174474 Force max component initial, final = 0.782385 0.127882 Final line search alpha, max atom move = 2.31362e-07 2.9587e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035461 | 0.035461 | 0.035461 | 0.0 | 67.38 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 21.93 Comm | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003702 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12860 -415.09997 -415.09997 31.650931 -55.703933 -44.917273 195.574 -415.09997 0 12880 -415.10277 -415.10277 54.51683 44.821888 33.583307 85.145296 -415.10277 0 Loop time of 0.0501051 on 1 procs for 20 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099971555 -415.102767628 -415.102767628 Force two-norm initial, final = 0.268128 0.146585 Force max component initial, final = 0.236003 0.102717 Final line search alpha, max atom move = 2.75727e-07 2.83218e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033256 | 0.033256 | 0.033256 | 0.0 | 66.37 Neigh | 0.011354 | 0.011354 | 0.011354 | 0.0 | 22.66 Comm | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003616 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12880 -415.10123 -415.10123 130.82296 56.706377 68.811683 266.95081 -415.10123 0 12882 -415.10123 -415.10123 14.798671 -44.470157 -35.648402 124.51457 -415.10123 0 Loop time of 0.0218208 on 1 procs for 2 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101228526 -415.10123397 -415.10123397 Force two-norm initial, final = 0.351287 0.188047 Force max component initial, final = 0.322145 0.150266 Final line search alpha, max atom move = 2.53862e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017411 | 0.017411 | 0.017411 | 0.0 | 79.79 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 8.27 Comm | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001869 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12882 -415.10398 -415.10398 72.853677 -16.310732 -29.818968 264.69073 -415.10398 0 12886 -415.10402 -415.10402 71.444007 62.553109 58.557764 93.221149 -415.10402 0 Loop time of 0.0296719 on 1 procs for 4 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.103980513 -415.104015293 -415.104015293 Force two-norm initial, final = 0.336499 0.180729 Force max component initial, final = 0.319468 0.112477 Final line search alpha, max atom move = 3.39153e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021403 | 0.021403 | 0.021403 | 0.0 | 72.13 Neigh | 0.0047591 | 0.0047591 | 0.0047591 | 0.0 | 16.04 Comm | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002486 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12886 -415.11093 -415.11093 107.08138 102.1628 36.292492 182.78884 -415.11093 0 12887 -415.11093 -415.11093 107.08138 102.1628 36.292492 182.78884 -415.11093 0 Loop time of 0.01915 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110929768 -415.110929768 -415.110929768 Force two-norm initial, final = 0.274501 0.274501 Force max component initial, final = 0.220619 0.220619 Final line search alpha, max atom move = 8.64545e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016166 | 0.016166 | 0.016166 | 0.0 | 84.42 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.76 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001647 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12887 -415.12132 -415.12132 114.67595 134.93895 -7.6060194 216.69492 -415.12132 0 12888 -415.12132 -415.12132 114.67595 134.93895 -7.6060194 216.69492 -415.12132 0 Loop time of 0.0197079 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121316416 -415.121316416 -415.121316416 Force two-norm initial, final = 0.32174 0.32174 Force max component initial, final = 0.261542 0.261542 Final line search alpha, max atom move = 7.29271e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01658 | 0.01658 | 0.01658 | 0.0 | 84.13 Neigh | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 3.84 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001721 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12888 -415.13406 -415.13406 84.304193 127.7537 -62.45802 187.6169 -415.13406 0 12889 -415.13406 -415.13406 84.304193 127.7537 -62.45802 187.6169 -415.13406 0 Loop time of 0.0167599 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134056165 -415.134056165 -415.134056165 Force two-norm initial, final = 0.296628 0.296628 Force max component initial, final = 0.226446 0.226446 Final line search alpha, max atom move = 8.42297e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014006 | 0.014006 | 0.014006 | 0.0 | 83.57 Neigh | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 5.44 Comm | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001291 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12889 -415.14771 -415.14771 6.2395795 42.787561 -116.46701 92.398184 -415.14771 0 12894 -415.14865 -415.14865 88.28097 19.635888 101.43972 143.76731 -415.14865 0 Loop time of 0.0257111 on 1 procs for 5 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147714465 -415.148650475 -415.148650475 Force two-norm initial, final = 0.208864 0.221469 Force max component initial, final = 0.140571 0.173497 Final line search alpha, max atom move = 1.80352e-07 3.12906e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020808 | 0.020808 | 0.020808 | 0.0 | 80.93 Neigh | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 7.02 Comm | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002263 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12894 -415.16227 -415.16227 -36.552929 -157.23204 54.759025 -7.1857711 -415.16227 0 12900 -415.16251 -415.16251 -48.301451 -342.11666 180.54852 16.663787 -415.16251 0 12905 -415.16281 -415.16281 70.464864 23.875157 109.14438 78.375056 -415.16281 0 Loop time of 0.033426 on 1 procs for 11 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162274071 -415.162806849 -415.162806849 Force two-norm initial, final = 0.213139 0.169676 Force max component initial, final = 0.189751 0.13169 Final line search alpha, max atom move = 2.89673e-07 3.8147e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028533 | 0.028533 | 0.028533 | 0.0 | 85.36 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 2.14 Comm | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 2.98 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.12 Other | | 0.003119 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12905 -415.17558 -415.17558 -74.166052 -204.73377 73.188863 -90.953245 -415.17558 0 12914 -415.17625 -415.17625 10.012363 -10.38699 18.611565 21.812513 -415.17625 0 Loop time of 0.0285749 on 1 procs for 9 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175584419 -415.176247601 -415.176247601 Force two-norm initial, final = 0.293651 0.0521256 Force max component initial, final = 0.247039 0.0263179 Final line search alpha, max atom move = 2.79043e-06 7.34383e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023985 | 0.023985 | 0.023985 | 0.0 | 83.94 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 3.78 Comm | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.00267 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12914 -415.18731 -415.18731 -105.21525 -194.09061 -6.1518959 -115.40324 -415.18731 0 12921 -415.1877 -415.1877 -4.7194912 -14.905561 -17.161281 17.908369 -415.1877 0 Loop time of 0.0189331 on 1 procs for 7 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187307445 -415.187703962 -415.187703962 Force two-norm initial, final = 0.277763 0.0477219 Force max component initial, final = 0.234168 0.021605 Final line search alpha, max atom move = 3.53131e-06 7.62939e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016187 | 0.016187 | 0.016187 | 0.0 | 85.50 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.72 Comm | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.0015 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12921 -415.19423 -415.19423 -42.967051 -63.0051 -26.645778 -39.250276 -415.19423 0 12940 -415.19455 -415.19455 8.9833905 59.19213 -44.315922 12.073964 -415.19455 0 Loop time of 0.035059 on 1 procs for 19 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19423267 -415.194546638 -415.194546638 Force two-norm initial, final = 0.10111 0.0952011 Force max component initial, final = 0.0760043 0.0714118 Final line search alpha, max atom move = 1.06837e-06 7.62939e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030925 | 0.030925 | 0.030925 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.12 Other | | 0.003136 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12940 -415.19313 -415.19313 65.205817 170.04107 -31.428795 57.005181 -415.19313 0 12941 -415.19313 -415.19313 65.205817 170.04107 -31.428795 57.005181 -415.19313 0 Loop time of 0.0149522 on 1 procs for 1 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.193125476 -415.193125476 -415.193125476 Force two-norm initial, final = 0.222507 0.222507 Force max component initial, final = 0.20511 0.20511 Final line search alpha, max atom move = 1.85983e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013288 | 0.013288 | 0.013288 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.13 Other | | 0.001238 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12941 -415.1814 -415.1814 197.87352 392.63681 3.9841545 196.99959 -415.1814 0 12942 -415.1814 -415.1814 197.87352 392.63681 3.9841545 196.99959 -415.1814 0 Loop time of 0.018944 on 1 procs for 1 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181403058 -415.181403058 -415.181403058 Force two-norm initial, final = 0.536338 0.536338 Force max component initial, final = 0.473614 0.473614 Final line search alpha, max atom move = 4.02723e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016637 | 0.016637 | 0.016637 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001755 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12942 -415.15843 -415.15843 366.10396 643.03249 52.629182 402.65021 -415.15843 0 12959 -415.16176 -415.16176 58.112143 -29.553419 120.50172 83.388127 -415.16176 0 Loop time of 0.0409138 on 1 procs for 17 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158425956 -415.161761145 -415.161761145 Force two-norm initial, final = 0.932307 0.182158 Force max component initial, final = 0.77565 0.145489 Final line search alpha, max atom move = 2.62197e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029791 | 0.029791 | 0.029791 | 0.0 | 72.81 Neigh | 0.0064518 | 0.0064518 | 0.0064518 | 0.0 | 15.77 Comm | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003248 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12959 -415.13123 -415.13123 222.2005 168.29773 172.77193 325.53183 -415.13123 0 12960 -415.13123 -415.13123 222.2005 168.29773 172.77193 325.53183 -415.13123 0 Loop time of 0.0152221 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131233358 -415.131233358 -415.131233358 Force two-norm initial, final = 0.50176 0.50176 Force max component initial, final = 0.392838 0.392838 Final line search alpha, max atom move = 4.85531e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012907 | 0.012907 | 0.012907 | 0.0 | 84.79 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.68 Comm | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.15 Other | | 0.001148 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12960 -415.09049 -415.09049 352.06946 263.32426 214.65638 578.22775 -415.09049 0 12967 -415.09051 -415.09051 287.76152 202.24431 156.25134 504.78892 -415.09051 0 Loop time of 0.0413749 on 1 procs for 7 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090494265 -415.090507847 -415.090507847 Force two-norm initial, final = 0.839073 0.717822 Force max component initial, final = 0.697781 0.609182 Final line search alpha, max atom move = 1.5655e-08 9.53674e-09 Iterations, force evaluations = 7 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029194 | 0.029194 | 0.029194 | 0.0 | 70.56 Neigh | 0.0071952 | 0.0071952 | 0.0071952 | 0.0 | 17.39 Comm | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.11 Other | | 0.003473 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12967 -415.04032 -415.04032 377.34574 181.79099 188.85483 761.3914 -415.04032 0 12994 -415.05382 -415.05382 6.1563703 11.00068 6.1227924 1.3456384 -415.05382 0 Loop time of 0.0532148 on 1 procs for 27 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.040315701 -415.05381931 -415.05381931 Force two-norm initial, final = 1.02872 0.0608977 Force max component initial, final = 0.918895 0.0165995 Final line search alpha, max atom move = 2.87081e-06 4.76539e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033365 | 0.033365 | 0.033365 | 0.0 | 62.70 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 26.80 Comm | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.09 Other | | 0.003435 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12994 -415.00345 -415.00345 74.546997 -92.119805 47.003154 268.75764 -415.00345 0 13000 -415.00456 -415.00456 -665.69946 -929.35315 -708.40975 -359.33548 -415.00456 0 13040 -415.00815 -415.00815 36.738915 19.990549 53.694026 36.532169 -415.00815 0 Loop time of 0.0727072 on 1 procs for 46 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.003445482 -415.008145581 -415.008145581 Force two-norm initial, final = 0.378661 0.0880912 Force max component initial, final = 0.324559 0.0648517 Final line search alpha, max atom move = 9.0325e-07 5.85773e-08 Iterations, force evaluations = 46 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052694 | 0.052694 | 0.052694 | 0.0 | 72.47 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 15.86 Comm | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.005883 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13040 -414.95671 -414.95671 116.93033 -92.798015 102.96697 340.62204 -414.95671 0 13057 -414.95879 -414.95879 41.842415 91.88374 30.844399 2.7991056 -414.95879 0 Loop time of 0.0359681 on 1 procs for 17 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.95670775 -414.958788927 -414.958788927 Force two-norm initial, final = 0.459027 0.126865 Force max component initial, final = 0.411414 0.111054 Final line search alpha, max atom move = 6.86998e-07 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024858 | 0.024858 | 0.024858 | 0.0 | 69.11 Neigh | 0.00723 | 0.00723 | 0.00723 | 0.0 | 20.10 Comm | 0.001296 | 0.001296 | 0.001296 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.00256 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13057 -414.90876 -414.90876 167.95511 56.048288 88.488401 359.32864 -414.90876 0 13100 -414.91565 -414.91565 13.994122 20.638476 13.337763 8.0061269 -414.91565 0 Loop time of 0.0814309 on 1 procs for 43 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.908756243 -414.915645748 -414.915645748 Force two-norm initial, final = 0.48027 0.0429082 Force max component initial, final = 0.4341 0.0249487 Final line search alpha, max atom move = 6.11607e-06 1.52588e-07 Iterations, force evaluations = 43 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052203 | 0.052203 | 0.052203 | 0.0 | 64.11 Neigh | 0.020336 | 0.020336 | 0.020336 | 0.0 | 24.97 Comm | 0.0031323 | 0.0031323 | 0.0031323 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.005694 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13100 -414.91038 -414.91038 79.82828 28.336183 100.47 110.67866 -414.91038 0 13101 -414.91038 -414.91038 79.82828 28.336183 100.47 110.67866 -414.91038 0 Loop time of 0.018486 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.910375081 -414.910375081 -414.910375081 Force two-norm initial, final = 0.189098 0.189098 Force max component initial, final = 0.133772 0.133772 Final line search alpha, max atom move = 2.85164e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015227 | 0.015227 | 0.015227 | 0.0 | 82.37 Neigh | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 5.55 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001664 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13101 -414.87074 -414.87074 279.4262 127.43224 170.74075 540.1056 -414.87074 0 13134 -414.87727 -414.87727 17.822781 34.849414 -29.370817 47.989746 -414.87727 0 Loop time of 0.0728049 on 1 procs for 33 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870743345 -414.877273519 -414.877273519 Force two-norm initial, final = 0.722859 0.103634 Force max component initial, final = 0.652801 0.0579955 Final line search alpha, max atom move = 6.31997e-07 3.6653e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044385 | 0.044385 | 0.044385 | 0.0 | 60.96 Neigh | 0.020658 | 0.020658 | 0.020658 | 0.0 | 28.37 Comm | 0.0027733 | 0.0027733 | 0.0027733 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.00494 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13134 -414.85298 -414.85298 240.97526 209.72162 38.30003 474.90414 -414.85298 0 13153 -414.85741 -414.85741 55.941499 51.406896 83.407933 33.009667 -414.85741 0 Loop time of 0.0521278 on 1 procs for 19 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.852983272 -414.857409401 -414.857409401 Force two-norm initial, final = 0.64366 0.145753 Force max component initial, final = 0.574368 0.10096 Final line search alpha, max atom move = 3.97071e-07 4.00882e-08 Iterations, force evaluations = 19 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034185 | 0.034185 | 0.034185 | 0.0 | 65.58 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 23.65 Comm | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003622 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13153 -414.84535 -414.84535 260.11669 225.32202 143.66216 411.3659 -414.84535 0 13188 -414.8527 -414.8527 45.778667 43.964782 56.432257 36.938961 -414.8527 0 Loop time of 0.069613 on 1 procs for 35 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.845349 -414.852701318 -414.852701318 Force two-norm initial, final = 0.614353 0.116488 Force max component initial, final = 0.497751 0.0683278 Final line search alpha, max atom move = 7.76874e-07 5.30821e-08 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04216 | 0.04216 | 0.04216 | 0.0 | 60.56 Neigh | 0.020286 | 0.020286 | 0.020286 | 0.0 | 29.14 Comm | 0.0026939 | 0.0026939 | 0.0026939 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.07 Other | | 0.004424 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13188 -414.85122 -414.85122 200.09625 179.87354 100.05171 320.3635 -414.85122 0 13200 -414.85473 -414.85473 -308.17793 -389.98669 -377.48996 -157.05714 -414.85473 0 13214 -414.85637 -414.85637 58.26533 125.01325 107.09761 -57.314873 -414.85637 0 Loop time of 0.055774 on 1 procs for 26 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.851216976 -414.856371552 -414.856371552 Force two-norm initial, final = 0.472222 0.219001 Force max component initial, final = 0.387841 0.151406 Final line search alpha, max atom move = 2.51951e-07 3.8147e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03392 | 0.03392 | 0.03392 | 0.0 | 60.82 Neigh | 0.016051 | 0.016051 | 0.016051 | 0.0 | 28.78 Comm | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 3.99 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003514 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -414.85955 -414.85955 160.67552 220.69174 132.87892 128.45591 -414.85955 0 13215 -414.85955 -414.85955 160.67552 220.69174 132.87892 128.45591 -414.85955 0 Loop time of 0.0163321 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859550655 -414.859550655 -414.859550655 Force two-norm initial, final = 0.359343 0.359343 Force max component initial, final = 0.267265 0.267265 Final line search alpha, max atom move = 7.13655e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014319 | 0.014319 | 0.014319 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001462 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13215 -414.86233 -414.86233 220.99805 282.32418 145.05711 235.61284 -414.86233 0 13245 -414.86959 -414.86959 6.4811966 8.1591853 -25.134154 36.418559 -414.86959 0 Loop time of 0.0686839 on 1 procs for 30 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862331916 -414.869592229 -414.869592229 Force two-norm initial, final = 0.491667 0.0733033 Force max component initial, final = 0.341904 0.0441144 Final line search alpha, max atom move = 1.72946e-06 7.62939e-08 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041772 | 0.041772 | 0.041772 | 0.0 | 60.82 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 28.24 Comm | 0.0027001 | 0.0027001 | 0.0027001 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004756 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 38 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13245 -414.87054 -414.87054 14.775023 21.443799 -26.937937 49.819209 -414.87054 0 13246 -414.87054 -414.87054 14.775023 21.443799 -26.937937 49.819209 -414.87054 0 Loop time of 0.0144289 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870536454 -414.870536454 -414.870536454 Force two-norm initial, final = 0.0884431 0.0884431 Force max component initial, final = 0.0603544 0.0603544 Final line search alpha, max atom move = 1.2641e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012094 | 0.012094 | 0.012094 | 0.0 | 83.82 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 4.89 Comm | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001114 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13246 -414.868 -414.868 -15.796403 -2.1808214 -38.423269 -6.7851176 -414.868 0 13249 -414.86801 -414.86801 19.779997 11.778765 33.911579 13.649647 -414.86801 0 Loop time of 0.0152531 on 1 procs for 3 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86800164 -414.86800897 -414.86800897 Force two-norm initial, final = 0.0688833 0.0681644 Force max component initial, final = 0.0465485 0.0410841 Final line search alpha, max atom move = 1.85702e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013573 | 0.013573 | 0.013573 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001217 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13249 -414.863 -414.863 -46.684315 -43.905561 12.099329 -108.24671 -414.863 0 13300 -414.86571 -414.86571 -56.417899 -99.59031 -116.63787 46.974488 -414.86571 0 13309 -414.8659 -414.8659 2.1540103 -2.463607 -2.8249821 11.75062 -414.8659 0 Loop time of 0.114752 on 1 procs for 60 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86299771 -414.865895456 -414.865895456 Force two-norm initial, final = 0.156386 0.0479312 Force max component initial, final = 0.131132 0.014236 Final line search alpha, max atom move = 5.35921e-06 7.62939e-08 Iterations, force evaluations = 60 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080893 | 0.080893 | 0.080893 | 0.0 | 70.49 Neigh | 0.020996 | 0.020996 | 0.020996 | 0.0 | 18.30 Comm | 0.0040843 | 0.0040843 | 0.0040843 | 0.0 | 3.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.10 Other | | 0.008634 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13309 -414.86126 -414.86126 -104.68418 -92.409749 -39.224251 -182.41853 -414.86126 0 13341 -414.86328 -414.86328 219.94457 310.62018 239.36032 109.85321 -414.86328 0 Loop time of 0.0721409 on 1 procs for 32 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861258747 -414.863275373 -414.863275373 Force two-norm initial, final = 0.261762 0.494297 Force max component initial, final = 0.22095 0.376132 Final line search alpha, max atom move = 2.83785e-08 1.06741e-08 Iterations, force evaluations = 32 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046784 | 0.046784 | 0.046784 | 0.0 | 64.85 Neigh | 0.017549 | 0.017549 | 0.017549 | 0.0 | 24.33 Comm | 0.0027382 | 0.0027382 | 0.0027382 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.08 Other | | 0.005014 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 38 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13341 -414.86267 -414.86267 69.484808 182.21193 186.34988 -160.10738 -414.86267 0 13346 -414.86291 -414.86291 16.918538 12.093696 12.132768 26.529151 -414.86291 0 Loop time of 0.0271301 on 1 procs for 5 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86267402 -414.862912123 -414.862912123 Force two-norm initial, final = 0.378904 0.0872674 Force max component initial, final = 0.225594 0.0321302 Final line search alpha, max atom move = 1.18726e-06 3.8147e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020909 | 0.020909 | 0.020909 | 0.0 | 77.07 Neigh | 0.0032637 | 0.0032637 | 0.0032637 | 0.0 | 12.03 Comm | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.07 Other | | 0.002067 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13346 -414.86745 -414.86745 -162.95869 -145.02735 -51.450986 -292.39773 -414.86745 0 13354 -414.87082 -414.87082 45.368909 58.929636 -36.408118 113.58521 -414.87082 0 Loop time of 0.0296481 on 1 procs for 8 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867446303 -414.870822934 -414.870822934 Force two-norm initial, final = 0.433652 0.177099 Force max component initial, final = 0.353984 0.137519 Final line search alpha, max atom move = 2.77394e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022163 | 0.022163 | 0.022163 | 0.0 | 74.75 Neigh | 0.00423 | 0.00423 | 0.00423 | 0.0 | 14.27 Comm | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002165 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13354 -414.88569 -414.88569 -159.96531 -112.06828 -110.4654 -257.36226 -414.88569 0 13378 -414.89167 -414.89167 37.963788 37.492107 54.057124 22.342132 -414.89167 0 Loop time of 0.0619431 on 1 procs for 24 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.885693479 -414.891673238 -414.891673238 Force two-norm initial, final = 0.394265 0.098048 Force max component initial, final = 0.311427 0.0653824 Final line search alpha, max atom move = 8.23994e-07 5.38747e-08 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039739 | 0.039739 | 0.039739 | 0.0 | 64.15 Neigh | 0.015698 | 0.015698 | 0.015698 | 0.0 | 25.34 Comm | 0.002315 | 0.002315 | 0.002315 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.08 Other | | 0.004143 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13378 -414.9188 -414.9188 -152.5701 -69.770342 -26.805533 -361.13444 -414.9188 0 13400 -414.92397 -414.92397 103.76187 120.432 74.241587 116.61203 -414.92397 0 13413 -414.9257 -414.9257 -52.716775 -53.266175 -13.326871 -91.557278 -414.9257 0 Loop time of 0.07023 on 1 procs for 35 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.918801923 -414.925701667 -414.925701667 Force two-norm initial, final = 0.468043 0.141004 Force max component initial, final = 0.436769 0.11076 Final line search alpha, max atom move = 5.77925e-07 6.4011e-08 Iterations, force evaluations = 35 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046774 | 0.046774 | 0.046774 | 0.0 | 66.60 Neigh | 0.01596 | 0.01596 | 0.01596 | 0.0 | 22.73 Comm | 0.0025334 | 0.0025334 | 0.0025334 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.09 Other | | 0.004883 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13413 -414.96375 -414.96375 -193.15236 -29.82186 -96.811123 -452.8241 -414.96375 0 13451 -414.96727 -414.96727 17.802165 8.3284074 -0.69630871 45.774398 -414.96727 0 Loop time of 0.068486 on 1 procs for 38 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.963750505 -414.967272025 -414.967272025 Force two-norm initial, final = 0.568804 0.0661799 Force max component initial, final = 0.547382 0.0553553 Final line search alpha, max atom move = 2.63246e-06 1.45721e-07 Iterations, force evaluations = 38 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041805 | 0.041805 | 0.041805 | 0.0 | 61.04 Neigh | 0.0196 | 0.0196 | 0.0196 | 0.0 | 28.62 Comm | 0.0026405 | 0.0026405 | 0.0026405 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.07 Other | | 0.004392 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 45 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13451 -415.00596 -415.00596 -99.007763 77.726327 -85.60986 -289.13975 -415.00596 0 13481 -415.01029 -415.01029 85.418203 101.45856 97.958575 56.837477 -415.01029 0 Loop time of 0.06831 on 1 procs for 30 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.005959808 -415.010292636 -415.010292636 Force two-norm initial, final = 0.395467 0.202455 Force max component initial, final = 0.349352 0.122482 Final line search alpha, max atom move = 2.31567e-07 2.83629e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043547 | 0.043547 | 0.043547 | 0.0 | 63.75 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 25.52 Comm | 0.002599 | 0.002599 | 0.002599 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.004678 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13481 -415.0473 -415.0473 -47.810215 126.6565 13.084783 -283.17193 -415.0473 0 13500 -415.05134 -415.05134 32.377333 -3.9972469 26.766307 74.362938 -415.05134 0 13502 -415.05134 -415.05134 31.614099 -4.0939402 26.12204 72.814197 -415.05134 0 Loop time of 0.0504651 on 1 procs for 21 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.047302322 -415.051336471 -415.051336471 Force two-norm initial, final = 0.408541 0.109714 Force max component initial, final = 0.341979 0.0879789 Final line search alpha, max atom move = 8.67185e-07 7.62939e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033335 | 0.033335 | 0.033335 | 0.0 | 66.06 Neigh | 0.01163 | 0.01163 | 0.01163 | 0.0 | 23.05 Comm | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 3.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003661 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13502 -415.08402 -415.08402 -141.60518 -82.954696 -61.433365 -280.42748 -415.08402 0 13511 -415.08647 -415.08647 64.998406 78.800194 72.165146 44.029879 -415.08647 0 Loop time of 0.028558 on 1 procs for 9 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08402181 -415.086468265 -415.086468265 Force two-norm initial, final = 0.383605 0.168541 Force max component initial, final = 0.338577 0.0950981 Final line search alpha, max atom move = 3.14959e-07 2.9952e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020207 | 0.020207 | 0.020207 | 0.0 | 70.76 Neigh | 0.005455 | 0.005455 | 0.005455 | 0.0 | 19.10 Comm | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001897 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13511 -415.11302 -415.11302 -152.94326 -119.23108 -22.095412 -317.50329 -415.11302 0 13539 -415.11929 -415.11929 46.172537 64.277921 50.537582 23.702108 -415.11929 0 Loop time of 0.077724 on 1 procs for 28 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113016601 -415.119285289 -415.119285289 Force two-norm initial, final = 0.435998 0.153194 Force max component initial, final = 0.383197 0.0775378 Final line search alpha, max atom move = 4.91979e-07 3.8147e-08 Iterations, force evaluations = 28 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058934 | 0.058934 | 0.058934 | 0.0 | 75.83 Neigh | 0.009594 | 0.009594 | 0.009594 | 0.0 | 12.34 Comm | 0.0025654 | 0.0025654 | 0.0025654 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.09 Other | | 0.006559 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 21 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13539 -415.1403 -415.1403 -204.04892 -228.80228 -45.577089 -337.7674 -415.1403 0 13600 -415.15842 -415.15842 1.5587995 17.666188 24.227362 -37.217151 -415.15842 0 13605 -415.15912 -415.15912 33.665698 107.05143 56.916681 -62.97102 -415.15912 0 Loop time of 0.101389 on 1 procs for 66 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140302771 -415.159118746 -415.159118746 Force two-norm initial, final = 0.528034 0.187667 Force max component initial, final = 0.407477 0.129046 Final line search alpha, max atom move = 2.95607e-07 3.8147e-08 Iterations, force evaluations = 66 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066452 | 0.066452 | 0.066452 | 0.0 | 65.54 Neigh | 0.024603 | 0.024603 | 0.024603 | 0.0 | 24.27 Comm | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 3.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.08 Other | | 0.006544 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13605 -415.1787 -415.1787 -217.42072 -216.96341 -16.845001 -418.45376 -415.1787 0 13644 -415.18695 -415.18695 5.6262156 30.640976 1.8539291 -15.616258 -415.18695 0 Loop time of 0.0796869 on 1 procs for 39 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178699168 -415.186949191 -415.186949191 Force two-norm initial, final = 0.58562 0.0903558 Force max component initial, final = 0.504456 0.036921 Final line search alpha, max atom move = 1.03321e-06 3.8147e-08 Iterations, force evaluations = 39 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050259 | 0.050259 | 0.050259 | 0.0 | 63.07 Neigh | 0.021135 | 0.021135 | 0.021135 | 0.0 | 26.52 Comm | 0.0030022 | 0.0030022 | 0.0030022 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.005233 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13644 -415.19864 -415.19864 -175.87081 -225.63397 -37.358794 -264.61968 -415.19864 0 13686 -415.20684 -415.20684 41.93361 -25.708362 89.723011 61.78618 -415.20684 0 Loop time of 0.0728581 on 1 procs for 42 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19863641 -415.206839778 -415.206839778 Force two-norm initial, final = 0.435469 0.144851 Force max component initial, final = 0.318854 0.108049 Final line search alpha, max atom move = 3.53052e-07 3.8147e-08 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05088 | 0.05088 | 0.05088 | 0.0 | 69.83 Neigh | 0.013851 | 0.013851 | 0.013851 | 0.0 | 19.01 Comm | 0.0025847 | 0.0025847 | 0.0025847 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.09 Other | | 0.005476 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13686 -415.20764 -415.20764 -15.084176 -129.77418 97.80095 -13.279297 -415.20764 0 13688 -415.20768 -415.20768 43.580826 34.190067 52.807094 43.745317 -415.20768 0 Loop time of 0.016242 on 1 procs for 2 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207639858 -415.207680394 -415.207680394 Force two-norm initial, final = 0.204638 0.108707 Force max component initial, final = 0.156304 0.0635865 Final line search alpha, max atom move = 8.77644e-07 5.58063e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014374 | 0.014374 | 0.014374 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001418 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13688 -415.19743 -415.19743 128.50784 119.24809 104.6825 161.59294 -415.19743 0 13689 -415.19743 -415.19743 128.50784 119.24809 104.6825 161.59294 -415.19743 0 Loop time of 0.0153968 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197433691 -415.197433691 -415.197433691 Force two-norm initial, final = 0.278417 0.278417 Force max component initial, final = 0.194612 0.194612 Final line search alpha, max atom move = 9.80079e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013061 | 0.013061 | 0.013061 | 0.0 | 84.83 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.62 Comm | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001164 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13689 -415.17972 -415.17972 319.26841 330.02941 195.65287 432.12294 -415.17972 0 13700 -415.18129 -415.18129 -178.99371 -219.25272 -51.640919 -266.08749 -415.18129 0 13709 -415.18174 -415.18174 51.147161 -16.745389 214.21704 -44.030165 -415.18174 0 Loop time of 0.0453331 on 1 procs for 20 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179724366 -415.181735509 -415.181735509 Force two-norm initial, final = 0.704127 0.267279 Force max component initial, final = 0.52042 0.258204 Final line search alpha, max atom move = 1.4774e-07 3.8147e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031188 | 0.031188 | 0.031188 | 0.0 | 68.80 Neigh | 0.009455 | 0.009455 | 0.009455 | 0.0 | 20.86 Comm | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 3.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003078 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13709 -415.16202 -415.16202 279.9923 205.86312 326.62647 307.48733 -415.16202 0 13710 -415.16202 -415.16202 279.9923 205.86312 326.62647 307.48733 -415.16202 0 Loop time of 0.0204439 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162016996 -415.162016996 -415.162016996 Force two-norm initial, final = 0.603386 0.603386 Force max component initial, final = 0.39352 0.39352 Final line search alpha, max atom move = 2.42344e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017382 | 0.017382 | 0.017382 | 0.0 | 85.02 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 3.56 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001727 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13710 -415.14123 -415.14123 494.49127 347.15343 450.63405 685.68632 -415.14123 0 13734 -415.14739 -415.14739 25.948159 45.798791 21.237665 10.808019 -415.14739 0 Loop time of 0.0465081 on 1 procs for 24 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141227129 -415.147394241 -415.147394241 Force two-norm initial, final = 1.08914 0.0802764 Force max component initial, final = 0.826117 0.0552213 Final line search alpha, max atom move = 1.32361e-06 7.30912e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029575 | 0.029575 | 0.029575 | 0.0 | 63.59 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 26.56 Comm | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.002844 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13734 -415.1317 -415.1317 202.80363 111.52721 136.13576 360.74793 -415.1317 0 13739 -415.13185 -415.13185 76.464014 76.610537 78.213311 74.568195 -415.13185 0 Loop time of 0.026037 on 1 procs for 5 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131701766 -415.131846623 -415.131846623 Force two-norm initial, final = 0.495403 0.190714 Force max component initial, final = 0.434952 0.094326 Final line search alpha, max atom move = 1.56091e-07 1.47234e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020794 | 0.020794 | 0.020794 | 0.0 | 79.86 Neigh | 0.0022831 | 0.0022831 | 0.0022831 | 0.0 | 8.77 Comm | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002103 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13739 -415.11874 -415.11874 223.33391 90.150905 177.73858 402.11226 -415.11874 0 13751 -415.12317 -415.12317 -2.97329 59.164022 -112.61514 44.531248 -415.12317 0 Loop time of 0.0306599 on 1 procs for 12 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.118738533 -415.123170607 -415.123170607 Force two-norm initial, final = 0.564007 0.18176 Force max component initial, final = 0.484913 0.13584 Final line search alpha, max atom move = 2.80823e-07 3.8147e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024987 | 0.024987 | 0.024987 | 0.0 | 81.50 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 7.76 Comm | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.00233 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13751 -415.11587 -415.11587 112.38237 63.861036 -40.411095 313.69718 -415.11587 0 13755 -415.11596 -415.11596 58.056353 58.720327 52.253946 63.194785 -415.11596 0 Loop time of 0.0253859 on 1 procs for 4 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.115871852 -415.11596206 -415.11596206 Force two-norm initial, final = 0.404869 0.164682 Force max component initial, final = 0.378446 0.0762137 Final line search alpha, max atom move = 2.50263e-07 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019366 | 0.019366 | 0.019366 | 0.0 | 76.29 Neigh | 0.0030706 | 0.0030706 | 0.0030706 | 0.0 | 12.10 Comm | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002087 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13755 -415.11308 -415.11308 151.12365 71.653649 91.666721 290.05058 -415.11308 0 13756 -415.11308 -415.11308 151.12365 71.653649 91.666721 290.05058 -415.11308 0 Loop time of 0.020905 on 1 procs for 1 steps with 116 atoms 114.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113082986 -415.113082986 -415.113082986 Force two-norm initial, final = 0.400993 0.400993 Force max component initial, final = 0.349949 0.349949 Final line search alpha, max atom move = 5.45037e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017683 | 0.017683 | 0.017683 | 0.0 | 84.59 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 3.44 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001868 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13756 -415.11487 -415.11487 222.39795 101.732 95.595778 469.86606 -415.11487 0 13757 -415.11487 -415.11487 222.39795 101.732 95.595778 469.86606 -415.11487 0 Loop time of 0.020617 on 1 procs for 1 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114867877 -415.114867877 -415.114867877 Force two-norm initial, final = 0.610867 0.610867 Force max component initial, final = 0.566898 0.566898 Final line search alpha, max atom move = 1.68227e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017474 | 0.017474 | 0.017474 | 0.0 | 84.76 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 3.40 Comm | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001808 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13757 -415.12119 -415.12119 266.64477 143.19519 64.5888 592.15033 -415.12119 0 13766 -415.12584 -415.12584 167.4589 135.77093 92.155455 274.45031 -415.12584 0 Loop time of 0.0343719 on 1 procs for 9 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12119405 -415.125836096 -415.125836096 Force two-norm initial, final = 0.755939 0.41906 Force max component initial, final = 0.714435 0.331057 Final line search alpha, max atom move = 4.15566e-08 1.37576e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024502 | 0.024502 | 0.024502 | 0.0 | 71.29 Neigh | 0.0059512 | 0.0059512 | 0.0059512 | 0.0 | 17.31 Comm | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002677 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 11 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13766 -415.13551 -415.13551 164.81964 157.00428 33.973239 303.4814 -415.13551 0 13767 -415.13551 -415.13551 164.81964 157.00428 33.973239 303.4814 -415.13551 0 Loop time of 0.0152662 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135514193 -415.135514193 -415.135514193 Force two-norm initial, final = 0.452317 0.452317 Force max component initial, final = 0.366242 0.366242 Final line search alpha, max atom move = 5.20789e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012847 | 0.012847 | 0.012847 | 0.0 | 84.15 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.66 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001226 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13767 -415.14684 -415.14684 117.74356 129.74392 -41.425252 264.91201 -415.14684 0 13768 -415.14684 -415.14684 117.74356 129.74392 -41.425252 264.91201 -415.14684 0 Loop time of 0.021641 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14683778 -415.14683778 -415.14683778 Force two-norm initial, final = 0.416366 0.416366 Force max component initial, final = 0.319697 0.319697 Final line search alpha, max atom move = 5.96612e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018515 | 0.018515 | 0.018515 | 0.0 | 85.56 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 3.39 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001766 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13768 -415.15817 -415.15817 18.637893 17.624527 -120.21801 158.50717 -415.15817 0 13774 -415.16276 -415.16276 180.69346 187.52799 100.50598 254.04642 -415.16276 0 Loop time of 0.02356 on 1 procs for 6 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158169802 -415.162763706 -415.162763706 Force two-norm initial, final = 0.349659 0.407493 Force max component initial, final = 0.191287 0.30649 Final line search alpha, max atom move = 5.17366e-08 1.58567e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017694 | 0.017694 | 0.017694 | 0.0 | 75.10 Neigh | 0.0032969 | 0.0032969 | 0.0032969 | 0.0 | 13.99 Comm | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.001729 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13774 -415.17448 -415.17448 34.313203 -18.908025 26.425489 95.422145 -415.17448 0 13781 -415.17619 -415.17619 27.580826 49.008976 -13.786931 47.520433 -415.17619 0 Loop time of 0.031671 on 1 procs for 7 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.174475239 -415.176192357 -415.176192357 Force two-norm initial, final = 0.172954 0.101525 Force max component initial, final = 0.115126 0.0591398 Final line search alpha, max atom move = 6.4503e-07 3.8147e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023514 | 0.023514 | 0.023514 | 0.0 | 74.24 Neigh | 0.0045023 | 0.0045023 | 0.0045023 | 0.0 | 14.22 Comm | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.12 Other | | 0.002527 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13781 -415.18755 -415.18755 -134.21144 -205.25731 -72.720054 -124.65696 -415.18755 0 13800 -415.1886 -415.1886 2.025113 -1.4283107 4.7555983 2.7480513 -415.1886 0 13801 -415.1886 -415.1886 2.025113 -1.4283107 4.7555983 2.7480513 -415.1886 0 Loop time of 0.0359781 on 1 procs for 20 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187547864 -415.188596147 -415.188596147 Force two-norm initial, final = 0.309234 0.031583 Force max component initial, final = 0.247638 0.00666212 Final line search alpha, max atom move = 7.62939e-06 5.0828e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028721 | 0.028721 | 0.028721 | 0.0 | 79.83 Neigh | 0.0031931 | 0.0031931 | 0.0031931 | 0.0 | 8.88 Comm | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 3.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002897 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13801 -415.19745 -415.19745 -112.58376 -191.31253 -24.018977 -122.41976 -415.19745 0 13804 -415.1975 -415.1975 17.261811 -26.35804 68.064258 10.079217 -415.1975 0 Loop time of 0.017117 on 1 procs for 3 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197451938 -415.197498225 -415.197498225 Force two-norm initial, final = 0.279676 0.101005 Force max component initial, final = 0.230771 0.0820869 Final line search alpha, max atom move = 9.29429e-07 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015193 | 0.015193 | 0.015193 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001432 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13804 -415.20109 -415.20109 5.2890904 -50.409872 79.552382 -13.275239 -415.20109 0 13812 -415.20114 -415.20114 72.264762 73.159033 71.63673 71.998525 -415.20114 0 Loop time of 0.0262539 on 1 procs for 8 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.201090494 -415.201144527 -415.201144527 Force two-norm initial, final = 0.127135 0.158956 Force max component initial, final = 0.0959435 0.0882373 Final line search alpha, max atom move = 4.32323e-07 3.8147e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022122 | 0.022122 | 0.022122 | 0.0 | 84.26 Neigh | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 3.37 Comm | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.13 Other | | 0.002428 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13812 -415.19662 -415.19662 174.21345 232.31844 122.58031 167.74161 -415.19662 0 13819 -415.19672 -415.19672 -5.4187292 -93.721821 68.623276 8.8423573 -415.19672 0 Loop time of 0.0221241 on 1 procs for 7 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196624106 -415.196722532 -415.196722532 Force two-norm initial, final = 0.37688 0.141886 Force max component initial, final = 0.280161 0.113009 Final line search alpha, max atom move = 3.98287e-07 4.50099e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019511 | 0.019511 | 0.019511 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001939 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13819 -415.18184 -415.18184 175.34295 176.83635 147.23781 201.95468 -415.18184 0 13820 -415.18184 -415.18184 175.34295 176.83635 147.23781 201.95468 -415.18184 0 Loop time of 0.020314 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181838609 -415.181838609 -415.181838609 Force two-norm initial, final = 0.377038 0.377038 Force max component initial, final = 0.243602 0.243602 Final line search alpha, max atom move = 7.82978e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017056 | 0.017056 | 0.017056 | 0.0 | 83.96 Neigh | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 3.71 Comm | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001868 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13820 -415.15553 -415.15553 379.55829 452.882 232.67419 453.11869 -415.15553 0 13821 -415.15553 -415.15553 379.55829 452.882 232.67419 453.11869 -415.15553 0 Loop time of 0.0188251 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.155525336 -415.155525336 -415.155525336 Force two-norm initial, final = 0.841004 0.841004 Force max component initial, final = 0.546561 0.546561 Final line search alpha, max atom move = 1.74486e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015867 | 0.015867 | 0.015867 | 0.0 | 84.29 Neigh | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 4.39 Comm | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001579 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13821 -415.11788 -415.11788 563.79322 651.60075 309.93818 729.84072 -415.11788 0 13839 -415.12743 -415.12743 8.1858313 -80.23081 44.259632 60.528673 -415.12743 0 Loop time of 0.0406289 on 1 procs for 18 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117879728 -415.127428861 -415.127428861 Force two-norm initial, final = 1.27249 0.145794 Force max component initial, final = 0.880348 0.0967974 Final line search alpha, max atom move = 3.94091e-07 3.8147e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030575 | 0.030575 | 0.030575 | 0.0 | 75.25 Neigh | 0.0054507 | 0.0054507 | 0.0054507 | 0.0 | 13.42 Comm | 0.001394 | 0.001394 | 0.001394 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.11 Other | | 0.003165 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13839 -415.08682 -415.08682 155.5874 5.8028593 118.96881 341.99053 -415.08682 0 13840 -415.08682 -415.08682 155.5874 5.8028593 118.96881 341.99053 -415.08682 0 Loop time of 0.0226309 on 1 procs for 1 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086820505 -415.086820505 -415.086820505 Force two-norm initial, final = 0.452657 0.452657 Force max component initial, final = 0.412847 0.412847 Final line search alpha, max atom move = 4.61999e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018627 | 0.018627 | 0.018627 | 0.0 | 82.31 Neigh | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 4.66 Comm | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002213 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13840 -415.0368 -415.0368 259.58172 -25.362966 182.10449 622.00365 -415.0368 0 13873 -415.04572 -415.04572 15.752866 -32.52183 18.911436 60.868991 -415.04572 0 Loop time of 0.06564 on 1 procs for 33 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.036803817 -415.045719604 -415.045719604 Force two-norm initial, final = 0.816071 0.09989 Force max component initial, final = 0.750876 0.0734621 Final line search alpha, max atom move = 1.11156e-06 8.16574e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040861 | 0.040861 | 0.040861 | 0.0 | 62.25 Neigh | 0.01755 | 0.01755 | 0.01755 | 0.0 | 26.74 Comm | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004588 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13873 -414.99428 -414.99428 100.06877 -141.32624 85.158852 356.37369 -414.99428 0 13897 -414.99763 -414.99763 -59.145676 -7.5988081 -55.905347 -113.93287 -414.99763 0 Loop time of 0.0456209 on 1 procs for 24 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.994280122 -414.997632859 -414.997632859 Force two-norm initial, final = 0.4965 0.167418 Force max component initial, final = 0.430402 0.137549 Final line search alpha, max atom move = 2.70556e-07 3.72146e-08 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031656 | 0.031656 | 0.031656 | 0.0 | 69.39 Neigh | 0.0089579 | 0.0089579 | 0.0089579 | 0.0 | 19.64 Comm | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003287 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13897 -414.94522 -414.94522 31.758829 -122.42162 11.114927 206.58318 -414.94522 0 13900 -414.94539 -414.94539 81.774317 -19.611013 85.42567 179.50829 -414.94539 0 13908 -414.94745 -414.94745 64.216938 64.501119 66.543451 61.606244 -414.94745 0 Loop time of 0.0286241 on 1 procs for 11 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.945216387 -414.947447942 -414.947447942 Force two-norm initial, final = 0.31511 0.160097 Force max component initial, final = 0.249577 0.0803987 Final line search alpha, max atom move = 3.79833e-07 3.05381e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021598 | 0.021598 | 0.021598 | 0.0 | 75.45 Neigh | 0.0038373 | 0.0038373 | 0.0038373 | 0.0 | 13.41 Comm | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 3.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.0022 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13908 -414.89805 -414.89805 200.34644 36.291236 134.81104 429.93704 -414.89805 0 13971 -414.90956 -414.90956 -0.033706921 -19.89503 12.061661 7.7322483 -414.90956 0 Loop time of 0.111858 on 1 procs for 63 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.898045388 -414.909559015 -414.909559015 Force two-norm initial, final = 0.561888 0.0381247 Force max component initial, final = 0.519461 0.0240571 Final line search alpha, max atom move = 6.34648e-06 1.52678e-07 Iterations, force evaluations = 63 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07661 | 0.07661 | 0.07661 | 0.0 | 68.49 Neigh | 0.022749 | 0.022749 | 0.022749 | 0.0 | 20.34 Comm | 0.0039656 | 0.0039656 | 0.0039656 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.09 Other | | 0.008435 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13971 -414.90677 -414.90677 52.892031 -13.360224 87.312864 84.723453 -414.90677 0 13972 -414.90677 -414.90677 52.892031 -13.360224 87.312864 84.723453 -414.90677 0 Loop time of 0.017976 on 1 procs for 1 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.906771563 -414.906771563 -414.906771563 Force two-norm initial, final = 0.151944 0.151944 Force max component initial, final = 0.105556 0.105556 Final line search alpha, max atom move = 3.6139e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015187 | 0.015187 | 0.015187 | 0.0 | 84.48 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 3.81 Comm | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001564 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13972 -414.87062 -414.87062 262.20695 99.063465 158.46558 529.09181 -414.87062 0 13989 -414.87445 -414.87445 45.180871 43.849963 56.658293 35.034358 -414.87445 0 Loop time of 0.0442259 on 1 procs for 17 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870615912 -414.874450459 -414.874450459 Force two-norm initial, final = 0.697997 0.113411 Force max component initial, final = 0.639642 0.0685379 Final line search alpha, max atom move = 4.90212e-07 3.35981e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029893 | 0.029893 | 0.029893 | 0.0 | 67.59 Neigh | 0.0095167 | 0.0095167 | 0.0095167 | 0.0 | 21.52 Comm | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.11 Other | | 0.003156 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13989 -414.85118 -414.85118 271.76585 219.85407 123.49262 471.95086 -414.85118 0 14000 -414.85612 -414.85612 22.61372 55.632367 -19.634093 31.842886 -414.85612 0 14076 -414.86309 -414.86309 9.7964956 10.587259 9.7983177 9.0039104 -414.86309 0 Loop time of 0.141863 on 1 procs for 87 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.851177177 -414.863092557 -414.863092557 Force two-norm initial, final = 0.670264 0.0383503 Force max component initial, final = 0.570841 0.0128134 Final line search alpha, max atom move = 5.95421e-06 7.62939e-08 Iterations, force evaluations = 87 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093361 | 0.093361 | 0.093361 | 0.0 | 65.81 Neigh | 0.033165 | 0.033165 | 0.033165 | 0.0 | 23.38 Comm | 0.0052168 | 0.0052168 | 0.0052168 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.09 Other | | 0.009973 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14076 -414.85688 -414.85688 201.17261 172.25036 65.420025 365.84744 -414.85688 0 14094 -414.85838 -414.85838 14.264683 14.590086 0.97882661 27.225137 -414.85838 0 Loop time of 0.0675721 on 1 procs for 18 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856883556 -414.858383104 -414.858383104 Force two-norm initial, final = 0.506897 0.0801091 Force max component initial, final = 0.442814 0.0329513 Final line search alpha, max atom move = 1.15768e-06 3.8147e-08 Iterations, force evaluations = 18 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043122 | 0.043122 | 0.043122 | 0.0 | 63.82 Neigh | 0.017007 | 0.017007 | 0.017007 | 0.0 | 25.17 Comm | 0.0025787 | 0.0025787 | 0.0025787 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.09 Other | | 0.004804 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14094 -414.8599 -414.8599 160.00146 141.86899 41.952948 296.18244 -414.8599 0 14096 -414.85991 -414.85991 15.818988 -3.7970381 -79.991386 131.24539 -414.85991 0 Loop time of 0.021018 on 1 procs for 2 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859900707 -414.859907518 -414.859907518 Force two-norm initial, final = 0.410572 0.20636 Force max component initial, final = 0.358628 0.158928 Final line search alpha, max atom move = 2.40026e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016856 | 0.016856 | 0.016856 | 0.0 | 80.20 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 8.42 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001749 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14096 -414.86359 -414.86359 123.67095 96.832721 -51.955433 326.13556 -414.86359 0 14100 -414.86378 -414.86378 -35.078808 19.260272 211.02886 -335.52556 -414.86378 0 14119 -414.86831 -414.86831 59.560888 76.30816 75.245033 27.129473 -414.86831 0 Loop time of 0.056721 on 1 procs for 23 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863585989 -414.868308535 -414.868308535 Force two-norm initial, final = 0.436806 0.149099 Force max component initial, final = 0.394972 0.0924365 Final line search alpha, max atom move = 3.58851e-07 3.3171e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03791 | 0.03791 | 0.03791 | 0.0 | 66.84 Neigh | 0.012572 | 0.012572 | 0.012572 | 0.0 | 22.16 Comm | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 3.71 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004069 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14119 -414.8725 -414.8725 108.1791 126.36787 84.360064 113.80935 -414.8725 0 14120 -414.8725 -414.8725 108.1791 126.36787 84.360064 113.80935 -414.8725 0 Loop time of 0.0184541 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.872496206 -414.872496206 -414.872496206 Force two-norm initial, final = 0.240251 0.240251 Force max component initial, final = 0.153075 0.153075 Final line search alpha, max atom move = 1.24602e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015266 | 0.015266 | 0.015266 | 0.0 | 82.72 Neigh | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 5.95 Comm | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.00153 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14120 -414.87321 -414.87321 114.83172 138.14176 81.580398 124.773 -414.87321 0 14121 -414.87321 -414.87321 114.83172 138.14176 81.580398 124.773 -414.87321 0 Loop time of 0.020613 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.873214143 -414.873214143 -414.873214143 Force two-norm initial, final = 0.256137 0.256137 Force max component initial, final = 0.167337 0.167337 Final line search alpha, max atom move = 1.13982e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017464 | 0.017464 | 0.017464 | 0.0 | 84.72 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 3.36 Comm | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001848 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14121 -414.8701 -414.8701 79.178696 109.61746 66.999455 60.919172 -414.8701 0 14122 -414.8701 -414.8701 79.178696 109.61746 66.999455 60.919172 -414.8701 0 Loop time of 0.0147791 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870102529 -414.870102529 -414.870102529 Force two-norm initial, final = 0.184473 0.184473 Force max component initial, final = 0.132785 0.132785 Final line search alpha, max atom move = 2.87284e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013126 | 0.013126 | 0.013126 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000386 | 0.000386 | 0.000386 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001252 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14122 -414.86451 -414.86451 3.9707323 46.081868 40.177469 -74.34714 -414.86451 0 14187 -414.86893 -414.86893 -17.656502 -18.158907 -19.120222 -15.690379 -414.86893 0 Loop time of 0.131554 on 1 procs for 65 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864507238 -414.868927378 -414.868927378 Force two-norm initial, final = 0.136617 0.0465285 Force max component initial, final = 0.0900601 0.0231594 Final line search alpha, max atom move = 3.8147e-06 8.83462e-08 Iterations, force evaluations = 65 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082373 | 0.082373 | 0.082373 | 0.0 | 62.62 Neigh | 0.03539 | 0.03539 | 0.03539 | 0.0 | 26.90 Comm | 0.0050468 | 0.0050468 | 0.0050468 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.08 Other | | 0.008643 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 74 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14187 -414.86283 -414.86283 -124.39619 -107.80356 -56.349026 -209.03598 -414.86283 0 14200 -414.8635 -414.8635 -28.170972 -26.417262 -17.487276 -40.608378 -414.8635 0 14221 -414.86447 -414.86447 27.536861 31.55466 25.190878 25.865045 -414.86447 0 Loop time of 0.067929 on 1 procs for 34 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862828676 -414.86446795 -414.86446795 Force two-norm initial, final = 0.299282 0.0721474 Force max component initial, final = 0.253213 0.0382137 Final line search alpha, max atom move = 1.28558e-06 4.91268e-08 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044968 | 0.044968 | 0.044968 | 0.0 | 66.20 Neigh | 0.015909 | 0.015909 | 0.015909 | 0.0 | 23.42 Comm | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.06 Other | | 0.004517 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14221 -414.86215 -414.86215 -121.10752 -94.64043 -27.072755 -241.60939 -414.86215 0 14228 -414.86346 -414.86346 32.361048 41.82139 -86.811944 142.0737 -414.86346 0 Loop time of 0.0229349 on 1 procs for 7 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862153991 -414.863463253 -414.863463253 Force two-norm initial, final = 0.331475 0.211923 Force max component initial, final = 0.292584 0.172085 Final line search alpha, max atom move = 2.29509e-07 3.94951e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017172 | 0.017172 | 0.017172 | 0.0 | 74.87 Neigh | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 15.04 Comm | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001491 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14228 -414.86832 -414.86832 -154.42433 -120.09312 -151.66441 -191.51545 -414.86832 0 14234 -414.87064 -414.87064 31.89254 -64.109567 -10.967492 170.75468 -414.87064 0 Loop time of 0.0243399 on 1 procs for 6 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868324689 -414.870644521 -414.870644521 Force two-norm initial, final = 0.348218 0.228629 Force max component initial, final = 0.23185 0.206727 Final line search alpha, max atom move = 1.84529e-07 3.8147e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01865 | 0.01865 | 0.01865 | 0.0 | 76.62 Neigh | 0.0031891 | 0.0031891 | 0.0031891 | 0.0 | 13.10 Comm | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001676 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14234 -414.88628 -414.88628 -177.63548 -233.83891 -86.449878 -212.61764 -414.88628 0 14243 -414.88908 -414.88908 51.262204 77.650415 -29.852199 105.98839 -414.88908 0 Loop time of 0.0359621 on 1 procs for 9 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.886281861 -414.889084402 -414.889084402 Force two-norm initial, final = 0.413587 0.184228 Force max component initial, final = 0.28297 0.128245 Final line search alpha, max atom move = 2.97453e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02662 | 0.02662 | 0.02662 | 0.0 | 74.02 Neigh | 0.0054197 | 0.0054197 | 0.0054197 | 0.0 | 15.07 Comm | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002685 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14243 -414.91506 -414.91506 -140.24115 -27.627903 -112.42708 -280.66848 -414.91506 0 14269 -414.92298 -414.92298 82.543781 68.499265 66.799842 112.33224 -414.92298 0 Loop time of 0.0695019 on 1 procs for 26 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.915061828 -414.922979756 -414.922979756 Force two-norm initial, final = 0.393486 0.182891 Force max component initial, final = 0.339482 0.135891 Final line search alpha, max atom move = 2.80716e-07 3.8147e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044589 | 0.044589 | 0.044589 | 0.0 | 64.15 Neigh | 0.01728 | 0.01728 | 0.01728 | 0.0 | 24.86 Comm | 0.0025575 | 0.0025575 | 0.0025575 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.09 Other | | 0.005015 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14269 -414.95828 -414.95828 -63.77723 84.605048 -24.850077 -251.08666 -414.95828 0 14280 -414.9606 -414.9606 55.052528 49.276049 55.124497 60.757038 -414.9606 0 Loop time of 0.0330789 on 1 procs for 11 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958278669 -414.960602646 -414.960602646 Force two-norm initial, final = 0.347493 0.138008 Force max component initial, final = 0.303516 0.0734578 Final line search alpha, max atom move = 3.17748e-07 2.33411e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022976 | 0.022976 | 0.022976 | 0.0 | 69.46 Neigh | 0.0065699 | 0.0065699 | 0.0065699 | 0.0 | 19.86 Comm | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002328 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14280 -414.99612 -414.99612 -71.326671 109.28965 -46.230457 -277.03921 -414.99612 0 14300 -415.00352 -415.00352 -67.817547 -21.970983 -85.779545 -95.702114 -415.00352 0 14321 -415.00574 -415.00574 55.321324 55.398728 62.208763 48.356479 -415.00574 0 Loop time of 0.0749719 on 1 procs for 41 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.996116109 -415.005735499 -415.005735499 Force two-norm initial, final = 0.386339 0.12922 Force max component initial, final = 0.334796 0.075145 Final line search alpha, max atom move = 4.08361e-07 3.06863e-08 Iterations, force evaluations = 41 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048609 | 0.048609 | 0.048609 | 0.0 | 64.84 Neigh | 0.018659 | 0.018659 | 0.018659 | 0.0 | 24.89 Comm | 0.0028329 | 0.0028329 | 0.0028329 | 0.0 | 3.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.09 Other | | 0.004785 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14321 -415.04075 -415.04075 -91.637863 73.634286 -47.777329 -300.77055 -415.04075 0 14353 -415.04743 -415.04743 55.809828 47.408473 71.361657 48.659354 -415.04743 0 Loop time of 0.0604532 on 1 procs for 32 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.040754908 -415.047431462 -415.047431462 Force two-norm initial, final = 0.408573 0.135033 Force max component initial, final = 0.363302 0.0861654 Final line search alpha, max atom move = 3.99527e-07 3.44254e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046301 | 0.046301 | 0.046301 | 0.0 | 76.59 Neigh | 0.0075977 | 0.0075977 | 0.0075977 | 0.0 | 12.57 Comm | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004588 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14353 -415.0804 -415.0804 -137.02317 -38.036228 -45.17377 -327.85951 -415.0804 0 14400 -415.093 -415.093 253.65479 253.68865 285.78462 221.49111 -415.093 0 14413 -415.09356 -415.09356 -1.6205481 14.083933 -29.60614 10.660563 -415.09356 0 Loop time of 0.111085 on 1 procs for 60 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080404641 -415.093555885 -415.093555885 Force two-norm initial, final = 0.419625 0.0597679 Force max component initial, final = 0.395846 0.035715 Final line search alpha, max atom move = 2.46767e-06 8.81329e-08 Iterations, force evaluations = 60 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070318 | 0.070318 | 0.070318 | 0.0 | 63.30 Neigh | 0.029146 | 0.029146 | 0.029146 | 0.0 | 26.24 Comm | 0.0041957 | 0.0041957 | 0.0041957 | 0.0 | 3.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.08 Other | | 0.007317 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14413 -415.12655 -415.12655 -254.43226 -195.77917 -147.9855 -419.53212 -415.12655 0 14420 -415.12883 -415.12883 48.113332 50.799263 6.2473638 87.29337 -415.12883 0 Loop time of 0.029098 on 1 procs for 7 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126546869 -415.128834752 -415.128834752 Force two-norm initial, final = 0.603003 0.143382 Force max component initial, final = 0.506219 0.105345 Final line search alpha, max atom move = 3.62113e-07 3.8147e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021866 | 0.021866 | 0.021866 | 0.0 | 75.15 Neigh | 0.0041039 | 0.0041039 | 0.0041039 | 0.0 | 14.10 Comm | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002151 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14420 -415.155 -415.155 -239.06898 -263.96637 -119.0876 -334.15296 -415.155 0 14439 -415.16225 -415.16225 52.21907 92.451678 43.181637 21.023896 -415.16225 0 Loop time of 0.048218 on 1 procs for 19 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154999483 -415.162248262 -415.162248262 Force two-norm initial, final = 0.554368 0.155704 Force max component initial, final = 0.402999 0.111446 Final line search alpha, max atom move = 3.10233e-07 3.45741e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034058 | 0.034058 | 0.034058 | 0.0 | 70.63 Neigh | 0.0090373 | 0.0090373 | 0.0090373 | 0.0 | 18.74 Comm | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.003408 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14439 -415.18376 -415.18376 -233.22713 -262.80162 -69.065154 -367.8146 -415.18376 0 14481 -415.1944 -415.1944 34.786796 28.169137 56.272333 19.918918 -415.1944 0 Loop time of 0.076514 on 1 procs for 42 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183762413 -415.194395385 -415.194395385 Force two-norm initial, final = 0.568834 0.113053 Force max component initial, final = 0.443341 0.0677726 Final line search alpha, max atom move = 6.49744e-07 4.40349e-08 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053588 | 0.053588 | 0.053588 | 0.0 | 70.04 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 19.38 Comm | 0.0026693 | 0.0026693 | 0.0026693 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.005366 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14481 -415.20895 -415.20895 -178.14152 -258.80817 -14.413437 -261.20294 -415.20895 0 14495 -415.21205 -415.21205 17.26848 -18.414467 44.083871 26.136037 -415.21205 0 Loop time of 0.0409298 on 1 procs for 14 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.208950957 -415.212049381 -415.212049381 Force two-norm initial, final = 0.45937 0.121919 Force max component initial, final = 0.31466 0.0530789 Final line search alpha, max atom move = 7.18685e-07 3.8147e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031882 | 0.031882 | 0.031882 | 0.0 | 77.89 Neigh | 0.0038922 | 0.0038922 | 0.0038922 | 0.0 | 9.51 Comm | 0.001272 | 0.001272 | 0.001272 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 1.39 Other | | 0.003316 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14495 -415.2148 -415.2148 -52.000695 -128.86299 33.708734 -60.847834 -415.2148 0 14500 -415.2156 -415.2156 40.24119 -211.84729 367.46779 -34.896933 -415.2156 0 14502 -415.21595 -415.21595 89.823754 132.40672 29.24236 107.82219 -415.21595 0 Loop time of 0.0258942 on 1 procs for 7 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.21479733 -415.215950432 -415.215950432 Force two-norm initial, final = 0.209077 0.220645 Force max component initial, final = 0.155187 0.159468 Final line search alpha, max atom move = 1.50633e-07 2.40211e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021866 | 0.021866 | 0.021866 | 0.0 | 84.44 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 4.03 Comm | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 2.90 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002187 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14502 -415.2073 -415.2073 184.66817 235.16046 87.0348 231.80926 -415.2073 0 14503 -415.2073 -415.2073 184.66817 235.16046 87.0348 231.80926 -415.2073 0 Loop time of 0.0167382 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207299728 -415.207299728 -415.207299728 Force two-norm initial, final = 0.417699 0.417699 Force max component initial, final = 0.283141 0.283141 Final line search alpha, max atom move = 6.7364e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014307 | 0.014307 | 0.014307 | 0.0 | 85.48 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 4.26 Comm | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001263 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14503 -415.1907 -415.1907 398.54827 474.6352 201.13901 519.87061 -415.1907 0 14522 -415.19348 -415.19348 32.826149 36.159218 107.06952 -44.750286 -415.19348 0 Loop time of 0.051347 on 1 procs for 19 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19069634 -415.193478411 -415.193478411 Force two-norm initial, final = 0.889956 0.160532 Force max component initial, final = 0.625941 0.129028 Final line search alpha, max atom move = 3.15277e-07 4.06795e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03588 | 0.03588 | 0.03588 | 0.0 | 69.88 Neigh | 0.0098333 | 0.0098333 | 0.0098333 | 0.0 | 19.15 Comm | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.003771 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14522 -415.1747 -415.1747 285.07044 279.49221 247.62413 328.09499 -415.1747 0 14524 -415.17471 -415.17471 112.71101 105.7119 79.713372 152.70777 -415.17471 0 Loop time of 0.02073 on 1 procs for 2 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.174698175 -415.174709865 -415.174709865 Force two-norm initial, final = 0.605835 0.260388 Force max component initial, final = 0.395236 0.183984 Final line search alpha, max atom move = 1.03669e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016954 | 0.016954 | 0.016954 | 0.0 | 81.79 Neigh | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 6.85 Comm | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001728 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14524 -415.15456 -415.15456 344.60581 255.90605 229.07382 548.83756 -415.15456 0 14526 -415.15458 -415.15458 323.34606 235.73059 209.32302 524.98456 -415.15458 0 Loop time of 0.0214078 on 1 procs for 2 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154564906 -415.154579041 -415.154579041 Force two-norm initial, final = 0.798315 0.75708 Force max component initial, final = 0.661304 0.632571 Final line search alpha, max atom move = 1.50762e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017198 | 0.017198 | 0.017198 | 0.0 | 80.33 Neigh | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 9.20 Comm | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001595 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14526 -415.13529 -415.13529 517.57287 292.36062 347.00326 913.35473 -415.13529 0 14548 -415.1459 -415.1459 11.903418 37.130856 -49.687942 48.26734 -415.1459 0 Loop time of 0.0606241 on 1 procs for 22 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135291258 -415.145899027 -415.145899027 Force two-norm initial, final = 1.25262 0.125062 Force max component initial, final = 1.10055 0.0599312 Final line search alpha, max atom move = 5.4e-07 3.23628e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039997 | 0.039997 | 0.039997 | 0.0 | 65.97 Neigh | 0.013976 | 0.013976 | 0.013976 | 0.0 | 23.05 Comm | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004323 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14548 -415.13448 -415.13448 164.24401 57.493913 59.298029 375.94009 -415.13448 0 14549 -415.13448 -415.13448 164.24401 57.493913 59.298029 375.94009 -415.13448 0 Loop time of 0.0210421 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134479481 -415.134479481 -415.134479481 Force two-norm initial, final = 0.474438 0.474438 Force max component initial, final = 0.45337 0.45337 Final line search alpha, max atom move = 4.20704e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017556 | 0.017556 | 0.017556 | 0.0 | 83.43 Neigh | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 5.01 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.16 Other | | 0.001786 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14549 -415.12653 -415.12653 289.3002 62.065281 137.04008 668.79525 -415.12653 0 14568 -415.13205 -415.13205 89.218191 113.04425 30.911668 123.69866 -415.13205 0 Loop time of 0.040405 on 1 procs for 19 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126532113 -415.13204803 -415.13204803 Force two-norm initial, final = 0.837139 0.212631 Force max component initial, final = 0.806543 0.149107 Final line search alpha, max atom move = 2.2461e-07 3.34909e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025595 | 0.025595 | 0.025595 | 0.0 | 63.35 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 26.82 Comm | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002429 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14568 -415.13042 -415.13042 177.87516 128.83412 70.635589 334.15576 -415.13042 0 14569 -415.13042 -415.13042 177.87516 128.83412 70.635589 334.15576 -415.13042 0 Loop time of 0.018966 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130424217 -415.130424217 -415.130424217 Force two-norm initial, final = 0.446032 0.446032 Force max component initial, final = 0.403133 0.403133 Final line search alpha, max atom move = 4.73131e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016093 | 0.016093 | 0.016093 | 0.0 | 84.85 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 4.01 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001546 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14569 -415.13311 -415.13311 242.14603 159.36585 71.393664 495.67858 -415.13311 0 14573 -415.1332 -415.1332 46.771959 48.845721 45.553315 45.916841 -415.1332 0 Loop time of 0.0275741 on 1 procs for 4 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133110031 -415.133204495 -415.133204495 Force two-norm initial, final = 0.639617 0.129159 Force max component initial, final = 0.597998 0.0589486 Final line search alpha, max atom move = 6.47122e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02052 | 0.02052 | 0.02052 | 0.0 | 74.42 Neigh | 0.0038381 | 0.0038381 | 0.0038381 | 0.0 | 13.92 Comm | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002274 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14573 -415.14008 -415.14008 81.182411 86.599622 8.9326578 148.01495 -415.14008 0 14575 -415.14009 -415.14009 47.645855 52.621699 -18.126408 108.44227 -415.14009 0 Loop time of 0.021934 on 1 procs for 2 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140081811 -415.140088668 -415.140088668 Force two-norm initial, final = 0.226008 0.172565 Force max component initial, final = 0.178618 0.130866 Final line search alpha, max atom move = 2.91497e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017669 | 0.017669 | 0.017669 | 0.0 | 80.56 Neigh | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 8.13 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001783 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14575 -415.15021 -415.15021 44.033302 75.004639 -88.19363 145.2889 -415.15021 0 14576 -415.15021 -415.15021 44.033302 75.004639 -88.19363 145.2889 -415.15021 0 Loop time of 0.0200689 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150213099 -415.150213099 -415.150213099 Force two-norm initial, final = 0.24136 0.24136 Force max component initial, final = 0.175336 0.175336 Final line search alpha, max atom move = 1.08782e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01665 | 0.01665 | 0.01665 | 0.0 | 82.96 Neigh | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 5.14 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001753 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14576 -415.16219 -415.16219 -9.6939458 43.429235 -183.46412 110.95305 -415.16219 0 14578 -415.16222 -415.16222 37.662431 42.230532 32.706002 38.050758 -415.16222 0 Loop time of 0.0193069 on 1 procs for 2 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162190806 -415.162218102 -415.162218102 Force two-norm initial, final = 0.279226 0.120091 Force max component initial, final = 0.221406 0.0509574 Final line search alpha, max atom move = 6.75911e-07 3.44427e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016259 | 0.016259 | 0.016259 | 0.0 | 84.22 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 3.68 Comm | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001754 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14578 -415.17427 -415.17427 -77.486182 -85.295485 -74.64282 -72.52024 -415.17427 0 14592 -415.17626 -415.17626 75.400634 6.6050464 112.34405 107.2528 -415.17626 0 Loop time of 0.037154 on 1 procs for 14 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.174272736 -415.176257819 -415.176257819 Force two-norm initial, final = 0.197685 0.200528 Force max component initial, final = 0.10293 0.135558 Final line search alpha, max atom move = 1.47249e-07 1.99608e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028342 | 0.028342 | 0.028342 | 0.0 | 76.28 Neigh | 0.004684 | 0.004684 | 0.004684 | 0.0 | 12.61 Comm | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002866 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14592 -415.18695 -415.18695 -93.326197 -227.85478 10.553901 -62.677714 -415.18695 0 14600 -415.18802 -415.18802 0.019782362 13.402982 -13.148375 -0.19525976 -415.18802 0 14606 -415.18834 -415.18834 13.302865 -18.765237 7.1699017 51.50393 -415.18834 0 Loop time of 0.0281239 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186952377 -415.188343961 -415.188343961 Force two-norm initial, final = 0.30756 0.0821805 Force max component initial, final = 0.274904 0.0621303 Final line search alpha, max atom move = 1.30178e-06 8.08797e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022985 | 0.022985 | 0.022985 | 0.0 | 81.73 Neigh | 0.002033 | 0.002033 | 0.002033 | 0.0 | 7.23 Comm | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 3.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002187 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14606 -415.19791 -415.19791 -164.90842 -298.47764 -70.593067 -125.65455 -415.19791 0 14609 -415.19797 -415.19797 22.450202 -51.636717 77.087337 41.899987 -415.19797 0 Loop time of 0.018157 on 1 procs for 3 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197909595 -415.197972906 -415.197972906 Force two-norm initial, final = 0.405668 0.140564 Force max component initial, final = 0.360054 0.0929675 Final line search alpha, max atom move = 4.10326e-07 3.8147e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01611 | 0.01611 | 0.01611 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001553 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14609 -415.20419 -415.20419 -90.383201 -248.9487 49.344502 -71.545407 -415.20419 0 14612 -415.20432 -415.20432 32.446255 -9.5656946 70.890351 36.014109 -415.20432 0 Loop time of 0.017318 on 1 procs for 3 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.204193293 -415.204323989 -415.204323989 Force two-norm initial, final = 0.334716 0.141718 Force max component initial, final = 0.300232 0.0854674 Final line search alpha, max atom move = 4.46334e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015503 | 0.015503 | 0.015503 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001344 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14612 -415.20537 -415.20537 45.981266 -10.241748 104.99371 43.191838 -415.20537 0 14613 -415.20537 -415.20537 45.981266 -10.241748 104.99371 43.191838 -415.20537 0 Loop time of 0.017071 on 1 procs for 1 steps with 116 atoms 117.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205369555 -415.205369555 -415.205369555 Force two-norm initial, final = 0.170641 0.170641 Force max component initial, final = 0.126601 0.126601 Final line search alpha, max atom move = 3.01316e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015031 | 0.015031 | 0.015031 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001552 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14613 -415.19847 -415.19847 189.96791 191.89204 195.02695 182.98475 -415.19847 0 14614 -415.19847 -415.19847 189.96791 191.89204 195.02695 182.98475 -415.19847 0 Loop time of 0.0198269 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.198470142 -415.198470142 -415.198470142 Force two-norm initial, final = 0.401136 0.401136 Force max component initial, final = 0.235163 0.235163 Final line search alpha, max atom move = 4.05537e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016828 | 0.016828 | 0.016828 | 0.0 | 84.88 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.55 Comm | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001694 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14614 -415.18121 -415.18121 412.97488 500.19247 316.19431 422.53787 -415.18121 0 14621 -415.18172 -415.18172 33.402598 45.791697 21.122269 33.293828 -415.18172 0 Loop time of 0.0242341 on 1 procs for 7 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181214752 -415.181718511 -415.181718511 Force two-norm initial, final = 0.879597 0.0828227 Force max component initial, final = 0.603132 0.0552265 Final line search alpha, max atom move = 9.94032e-07 5.48969e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019568 | 0.019568 | 0.019568 | 0.0 | 80.75 Neigh | 0.00179 | 0.00179 | 0.00179 | 0.0 | 7.39 Comm | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002072 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14621 -415.15457 -415.15457 269.93072 337.83356 148.0179 323.94069 -415.15457 0 14634 -415.15642 -415.15642 65.885294 12.907454 101.30497 83.443456 -415.15642 0 Loop time of 0.032234 on 1 procs for 13 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154571267 -415.156424931 -415.156424931 Force two-norm initial, final = 0.603732 0.164927 Force max component initial, final = 0.407567 0.122268 Final line search alpha, max atom move = 2.61506e-07 3.19738e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025981 | 0.025981 | 0.025981 | 0.0 | 80.60 Neigh | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 7.64 Comm | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002787 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14634 -415.1207 -415.1207 274.79364 211.85084 219.04923 393.48086 -415.1207 0 14635 -415.1207 -415.1207 274.79364 211.85084 219.04923 393.48086 -415.1207 0 Loop time of 0.0176752 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120700136 -415.120700136 -415.120700136 Force two-norm initial, final = 0.618987 0.618987 Force max component initial, final = 0.474838 0.474838 Final line search alpha, max atom move = 2.00842e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015052 | 0.015052 | 0.015052 | 0.0 | 85.16 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 4.02 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001373 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14635 -415.0744 -415.0744 436.84982 286.7448 318.71597 705.08869 -415.0744 0 14656 -415.08352 -415.08352 57.477557 75.884738 97.003517 -0.45558602 -415.08352 0 Loop time of 0.053623 on 1 procs for 21 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.07439978 -415.083515948 -415.083515948 Force two-norm initial, final = 1.03389 0.1595 Force max component initial, final = 0.850874 0.117122 Final line search alpha, max atom move = 5.22332e-07 6.11768e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032147 | 0.032147 | 0.032147 | 0.0 | 59.95 Neigh | 0.015768 | 0.015768 | 0.015768 | 0.0 | 29.40 Comm | 0.002115 | 0.002115 | 0.002115 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003549 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14656 -415.03542 -415.03542 179.62045 39.19052 191.67852 307.9923 -415.03542 0 14700 -415.04084 -415.04084 16.280313 28.050471 77.759575 -56.969107 -415.04084 0 14704 -415.04087 -415.04087 49.892452 52.683221 64.301501 32.692635 -415.04087 0 Loop time of 0.080219 on 1 procs for 48 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.035415618 -415.040871904 -415.040871904 Force two-norm initial, final = 0.46003 0.114312 Force max component initial, final = 0.371898 0.0776508 Final line search alpha, max atom move = 5.26506e-07 4.08836e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055475 | 0.055475 | 0.055475 | 0.0 | 69.15 Neigh | 0.015617 | 0.015617 | 0.015617 | 0.0 | 19.47 Comm | 0.0029285 | 0.0029285 | 0.0029285 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.09 Other | | 0.00611 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14704 -414.99023 -414.99023 150.65976 -57.154515 152.65733 356.47648 -414.99023 0 14730 -414.99272 -414.99272 32.381112 27.798138 40.632102 28.713096 -414.99272 0 Loop time of 0.0532751 on 1 procs for 26 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990229526 -414.992724272 -414.992724272 Force two-norm initial, final = 0.48835 0.0788244 Force max component initial, final = 0.430556 0.0490825 Final line search alpha, max atom move = 1.50791e-06 7.40122e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037307 | 0.037307 | 0.037307 | 0.0 | 70.03 Neigh | 0.0097451 | 0.0097451 | 0.0097451 | 0.0 | 18.29 Comm | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.11 Other | | 0.004293 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14730 -414.94076 -414.94076 140.01452 -81.440597 121.51405 379.97009 -414.94076 0 14800 -414.94663 -414.94663 -134.81685 -194.32081 -155.64051 -54.489242 -414.94663 0 14803 -414.94671 -414.94671 75.123436 102.13634 83.434009 39.79996 -414.94671 0 Loop time of 0.096416 on 1 procs for 73 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.940764502 -414.946711913 -414.946711913 Force two-norm initial, final = 0.512759 0.167397 Force max component initial, final = 0.459046 0.123486 Final line search alpha, max atom move = 2.66631e-07 3.29252e-08 Iterations, force evaluations = 73 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06487 | 0.06487 | 0.06487 | 0.0 | 67.28 Neigh | 0.021355 | 0.021355 | 0.021355 | 0.0 | 22.15 Comm | 0.0035605 | 0.0035605 | 0.0035605 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.07 Other | | 0.006542 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14803 -414.90158 -414.90158 236.34671 100.89692 158.69528 449.44794 -414.90158 0 14820 -414.90391 -414.90391 33.198118 35.409591 31.838287 32.346476 -414.90391 0 Loop time of 0.0390139 on 1 procs for 17 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.901582197 -414.903906461 -414.903906461 Force two-norm initial, final = 0.60302 0.0820748 Force max component initial, final = 0.543149 0.0428145 Final line search alpha, max atom move = 1.4662e-06 6.27747e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026616 | 0.026616 | 0.026616 | 0.0 | 68.22 Neigh | 0.0083108 | 0.0083108 | 0.0083108 | 0.0 | 21.30 Comm | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002686 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14820 -414.9023 -414.9023 72.199961 39.956128 88.970598 87.673158 -414.9023 0 14821 -414.9023 -414.9023 72.199961 39.956128 88.970598 87.673158 -414.9023 0 Loop time of 0.021462 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.902303032 -414.902303032 -414.902303032 Force two-norm initial, final = 0.168443 0.168443 Force max component initial, final = 0.107563 0.107563 Final line search alpha, max atom move = 3.54647e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017806 | 0.017806 | 0.017806 | 0.0 | 82.96 Neigh | 0.001106 | 0.001106 | 0.001106 | 0.0 | 5.15 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001887 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14821 -414.86566 -414.86566 284.2388 153.27181 159.91227 539.53233 -414.86566 0 14846 -414.87233 -414.87233 41.821828 77.239735 20.681306 27.544443 -414.87233 0 Loop time of 0.0449541 on 1 procs for 25 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865663562 -414.87233425 -414.87233425 Force two-norm initial, final = 0.730338 0.126255 Force max component initial, final = 0.65228 0.0934471 Final line search alpha, max atom move = 1.55135e-06 1.44969e-07 Iterations, force evaluations = 25 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028331 | 0.028331 | 0.028331 | 0.0 | 63.02 Neigh | 0.012215 | 0.012215 | 0.012215 | 0.0 | 27.17 Comm | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002651 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14846 -414.85094 -414.85094 269.21252 253.90069 86.437022 467.29986 -414.85094 0 14862 -414.85855 -414.85855 78.855263 8.4449372 106.93516 121.18569 -414.85855 0 Loop time of 0.03585 on 1 procs for 16 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85094437 -414.858552535 -414.858552535 Force two-norm initial, final = 0.675723 0.222458 Force max component initial, final = 0.565288 0.146582 Final line search alpha, max atom move = 1.23192e-07 1.80576e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026232 | 0.026232 | 0.026232 | 0.0 | 73.17 Neigh | 0.0058351 | 0.0058351 | 0.0058351 | 0.0 | 16.28 Comm | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002551 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14862 -414.85317 -414.85317 270.40614 168.80855 162.17196 480.23791 -414.85317 0 14877 -414.85578 -414.85578 10.730641 16.415664 22.025484 -6.2492244 -414.85578 0 Loop time of 0.0429292 on 1 procs for 15 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853170993 -414.855777299 -414.855777299 Force two-norm initial, final = 0.660025 0.085756 Force max component initial, final = 0.581273 0.0266742 Final line search alpha, max atom move = 1.43011e-06 3.8147e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029261 | 0.029261 | 0.029261 | 0.0 | 68.16 Neigh | 0.0091312 | 0.0091312 | 0.0091312 | 0.0 | 21.27 Comm | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002988 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 22 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14877 -414.85759 -414.85759 160.96283 147.27582 64.913912 270.69875 -414.85759 0 14900 -414.86171 -414.86171 -92.463981 -201.06562 -128.54836 52.222033 -414.86171 0 14999 -414.86998 -414.86998 4.8458635 -14.098676 6.2197832 22.416483 -414.86998 0 Loop time of 0.176725 on 1 procs for 122 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857592829 -414.869979722 -414.869979722 Force two-norm initial, final = 0.39936 0.0398191 Force max component initial, final = 0.327798 0.0271459 Final line search alpha, max atom move = 5.62103e-06 1.52588e-07 Iterations, force evaluations = 122 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11617 | 0.11617 | 0.11617 | 0.0 | 65.73 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 23.85 Comm | 0.0064967 | 0.0064967 | 0.0064967 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.08 Other | | 0.01175 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14999 -414.8768 -414.8768 87.276075 61.612342 27.540912 172.67497 -414.8768 0 15000 -414.8768 -414.8768 87.276075 61.612342 27.540912 172.67497 -414.8768 0 Loop time of 0.0185831 on 1 procs for 1 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.876798732 -414.876798732 -414.876798732 Force two-norm initial, final = 0.229305 0.229305 Force max component initial, final = 0.20916 0.20916 Final line search alpha, max atom move = 1.82382e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015802 | 0.015802 | 0.015802 | 0.0 | 85.03 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 3.87 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001486 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15000 -414.8815 -414.8815 130.46073 105.81917 36.039601 249.52342 -414.8815 0 15001 -414.8815 -414.8815 130.46073 105.81917 36.039601 249.52342 -414.8815 0 Loop time of 0.0181489 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881499537 -414.881499537 -414.881499537 Force two-norm initial, final = 0.337566 0.337566 Force max component initial, final = 0.302245 0.302245 Final line search alpha, max atom move = 6.3106e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015021 | 0.015021 | 0.015021 | 0.0 | 82.76 Neigh | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 5.84 Comm | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.13 Other | | 0.001495 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15001 -414.88198 -414.88198 134.30368 114.08944 32.801797 256.0198 -414.88198 0 15002 -414.88198 -414.88198 134.30368 114.08944 32.801797 256.0198 -414.88198 0 Loop time of 0.0219591 on 1 procs for 1 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881979244 -414.881979244 -414.881979244 Force two-norm initial, final = 0.348335 0.348335 Force max component initial, final = 0.310114 0.310114 Final line search alpha, max atom move = 6.15047e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018448 | 0.018448 | 0.018448 | 0.0 | 84.01 Neigh | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 4.03 Comm | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.00194 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15002 -414.87797 -414.87797 98.756627 85.075181 17.908073 193.28663 -414.87797 0 15003 -414.87797 -414.87797 98.756627 85.075181 17.908073 193.28663 -414.87797 0 Loop time of 0.0150831 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.877969938 -414.877969938 -414.877969938 Force two-norm initial, final = 0.261797 0.261797 Force max component initial, final = 0.234126 0.234126 Final line search alpha, max atom move = 1.62933e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012783 | 0.012783 | 0.012783 | 0.0 | 84.75 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 4.91 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001083 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15003 -414.87114 -414.87114 25.138768 22.799942 -9.3963416 62.012702 -414.87114 0 15004 -414.87114 -414.87114 25.138768 22.799942 -9.3963416 62.012702 -414.87114 0 Loop time of 0.0198011 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871139094 -414.871139094 -414.871139094 Force two-norm initial, final = 0.0844985 0.0844985 Force max component initial, final = 0.0751154 0.0751154 Final line search alpha, max atom move = 1.01569e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016718 | 0.016718 | 0.016718 | 0.0 | 84.43 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 3.66 Comm | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001759 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15004 -414.86429 -414.86429 -85.06917 -69.512082 -49.144795 -136.55063 -414.86429 0 15044 -414.86499 -414.86499 27.316455 24.334026 63.025341 -5.410003 -414.86499 0 Loop time of 0.0705421 on 1 procs for 40 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864289288 -414.86499287 -414.86499287 Force two-norm initial, final = 0.201433 0.0838084 Force max component initial, final = 0.165402 0.0763307 Final line search alpha, max atom move = 9.66859e-07 7.38011e-08 Iterations, force evaluations = 40 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044607 | 0.044607 | 0.044607 | 0.0 | 63.24 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 26.72 Comm | 0.0027339 | 0.0027339 | 0.0027339 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.07 Other | | 0.004301 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15044 -414.86209 -414.86209 -124.45836 -103.9684 9.2125373 -278.61923 -414.86209 0 15060 -414.86328 -414.86328 38.633229 40.053452 20.468699 55.377536 -414.86328 0 Loop time of 0.0449729 on 1 procs for 16 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862091883 -414.863284006 -414.863284006 Force two-norm initial, final = 0.368951 0.0927592 Force max component initial, final = 0.337422 0.0670728 Final line search alpha, max atom move = 7.95964e-07 5.33875e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029707 | 0.029707 | 0.029707 | 0.0 | 66.06 Neigh | 0.010465 | 0.010465 | 0.010465 | 0.0 | 23.27 Comm | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003122 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15060 -414.8679 -414.8679 -151.52497 -123.38785 -45.326987 -285.86007 -414.8679 0 15067 -414.8698 -414.8698 205.21295 236.40225 54.136576 325.10004 -414.8698 0 Loop time of 0.033093 on 1 procs for 7 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867898829 -414.869799178 -414.869799178 Force two-norm initial, final = 0.400577 0.495149 Force max component initial, final = 0.34608 0.393626 Final line search alpha, max atom move = 3.75461e-08 1.47791e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025701 | 0.025701 | 0.025701 | 0.0 | 77.66 Neigh | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 11.03 Comm | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002667 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15067 -414.8842 -414.8842 -4.0246446 66.694042 -20.724074 -58.043901 -414.8842 0 15073 -414.88864 -414.88864 73.241299 12.967698 94.81287 111.94333 -414.88864 0 Loop time of 0.0277801 on 1 procs for 6 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884199323 -414.888638508 -414.888638508 Force two-norm initial, final = 0.187409 0.195997 Force max component initial, final = 0.0806957 0.135442 Final line search alpha, max atom move = 2.81647e-07 3.8147e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022112 | 0.022112 | 0.022112 | 0.0 | 79.60 Neigh | 0.0025423 | 0.0025423 | 0.0025423 | 0.0 | 9.15 Comm | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.17 Other | | 0.002256 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15073 -414.91417 -414.91417 -118.22311 -88.629835 11.119814 -277.15931 -414.91417 0 15094 -414.92273 -414.92273 27.538546 49.710534 24.292843 8.6122595 -414.92273 0 Loop time of 0.055542 on 1 procs for 21 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914173763 -414.922727772 -414.922727772 Force two-norm initial, final = 0.381176 0.0882486 Force max component initial, final = 0.335248 0.0601003 Final line search alpha, max atom move = 7.90244e-07 4.74939e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034376 | 0.034376 | 0.034376 | 0.0 | 61.89 Neigh | 0.015276 | 0.015276 | 0.015276 | 0.0 | 27.50 Comm | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.003704 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 32 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15094 -414.95769 -414.95769 -120.02424 71.030526 -72.264606 -358.83864 -414.95769 0 15100 -414.95828 -414.95828 -87.579868 -222.45586 -85.17933 44.895588 -414.95828 0 15113 -414.96146 -414.96146 -49.378601 -58.015259 -36.528733 -53.591812 -414.96146 0 Loop time of 0.050282 on 1 procs for 19 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.957685078 -414.961460197 -414.961460197 Force two-norm initial, final = 0.466026 0.13176 Force max component initial, final = 0.433831 0.0700966 Final line search alpha, max atom move = 7.43679e-07 5.21294e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035854 | 0.035854 | 0.035854 | 0.0 | 71.31 Neigh | 0.0088246 | 0.0088246 | 0.0088246 | 0.0 | 17.55 Comm | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.003779 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15113 -414.99615 -414.99615 -182.69523 -0.4069509 -147.51124 -400.1675 -414.99615 0 15145 -415.00504 -415.00504 -28.900884 -35.787916 -27.787853 -23.126884 -415.00504 0 Loop time of 0.0740662 on 1 procs for 32 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.996152831 -415.005041938 -415.005041938 Force two-norm initial, final = 0.542368 0.0794823 Force max component initial, final = 0.483677 0.0432157 Final line search alpha, max atom move = 1.33238e-06 5.75799e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049901 | 0.049901 | 0.049901 | 0.0 | 67.37 Neigh | 0.015894 | 0.015894 | 0.015894 | 0.0 | 21.46 Comm | 0.0026069 | 0.0026069 | 0.0026069 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.005606 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3680 ave 3680 max 3680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15145 -415.03951 -415.03951 -187.99801 -23.821909 -155.17049 -385.00165 -415.03951 0 15200 -415.05265 -415.05265 -12.021412 -14.912753 -1.2649225 -19.88656 -415.05265 0 15203 -415.05274 -415.05274 119.49722 135.2268 16.609624 206.65522 -415.05274 0 Loop time of 0.103626 on 1 procs for 58 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039506104 -415.052743083 -415.052743083 Force two-norm initial, final = 0.520034 0.302475 Force max component initial, final = 0.465125 0.249858 Final line search alpha, max atom move = 9.5709e-08 2.39136e-08 Iterations, force evaluations = 58 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065712 | 0.065712 | 0.065712 | 0.0 | 63.41 Neigh | 0.027346 | 0.027346 | 0.027346 | 0.0 | 26.39 Comm | 0.0038059 | 0.0038059 | 0.0038059 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.07 Other | | 0.00667 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 57 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15203 -415.08853 -415.08853 -95.777288 42.306088 -121.47143 -208.16652 -415.08853 0 15222 -415.09279 -415.09279 6.2541426 30.712888 -37.455023 25.504562 -415.09279 0 Loop time of 0.0422831 on 1 procs for 19 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.0885343 -415.09278683 -415.09278683 Force two-norm initial, final = 0.333644 0.0891539 Force max component initial, final = 0.251266 0.0451989 Final line search alpha, max atom move = 1.47719e-06 6.67672e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030132 | 0.030132 | 0.030132 | 0.0 | 71.26 Neigh | 0.007854 | 0.007854 | 0.007854 | 0.0 | 18.57 Comm | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002864 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15222 -415.12444 -415.12444 -262.54963 -188.37753 -186.47503 -412.79633 -415.12444 0 15228 -415.12777 -415.12777 145.36941 185.31726 160.98015 89.810812 -415.12777 0 Loop time of 0.0286059 on 1 procs for 6 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124436052 -415.127765185 -415.127765185 Force two-norm initial, final = 0.609066 0.328948 Force max component initial, final = 0.498109 0.223474 Final line search alpha, max atom move = 6.88068e-08 1.53765e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021921 | 0.021921 | 0.021921 | 0.0 | 76.63 Neigh | 0.0036082 | 0.0036082 | 0.0036082 | 0.0 | 12.61 Comm | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002145 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15228 -415.15361 -415.15361 -163.79643 -145.56079 1.4945638 -347.32307 -415.15361 0 15249 -415.15869 -415.15869 67.455933 68.132478 83.291696 50.943626 -415.15869 0 Loop time of 0.0593441 on 1 procs for 21 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153608136 -415.158687566 -415.158687566 Force two-norm initial, final = 0.482054 0.186679 Force max component initial, final = 0.418828 0.100379 Final line search alpha, max atom move = 1.90015e-07 1.90735e-08 Iterations, force evaluations = 21 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047226 | 0.047226 | 0.047226 | 0.0 | 79.58 Neigh | 0.0054455 | 0.0054455 | 0.0054455 | 0.0 | 9.18 Comm | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.11 Other | | 0.004809 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15249 -415.17834 -415.17834 -238.63405 -307.41201 -66.986858 -341.50327 -415.17834 0 15276 -415.19246 -415.19246 59.281497 98.595575 44.54429 34.704627 -415.19246 0 Loop time of 0.0514669 on 1 procs for 27 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178340764 -415.192464075 -415.192464075 Force two-norm initial, final = 0.587596 0.161844 Force max component initial, final = 0.411632 0.118781 Final line search alpha, max atom move = 2.22783e-07 2.64624e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035656 | 0.035656 | 0.035656 | 0.0 | 69.28 Neigh | 0.010564 | 0.010564 | 0.010564 | 0.0 | 20.53 Comm | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003437 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15276 -415.20695 -415.20695 -172.8214 -206.12766 -56.503279 -255.83325 -415.20695 0 15293 -415.21301 -415.21301 72.064483 68.660224 74.623777 72.909448 -415.21301 0 Loop time of 0.0418401 on 1 procs for 17 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20694644 -415.21301233 -415.21301233 Force two-norm initial, final = 0.426191 0.193258 Force max component initial, final = 0.30817 0.0898385 Final line search alpha, max atom move = 2.12309e-07 1.90735e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03081 | 0.03081 | 0.03081 | 0.0 | 73.64 Neigh | 0.0064566 | 0.0064566 | 0.0064566 | 0.0 | 15.43 Comm | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003115 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15293 -415.21673 -415.21673 -0.58082163 -37.891423 51.587066 -15.438108 -415.21673 0 15300 -415.22347 -415.22347 -514.32089 -1559.8046 -70.697901 87.539797 -415.22347 0 15322 -415.23013 -415.23013 40.100746 -6.0610654 38.938234 87.425069 -415.23013 0 Loop time of 0.0557392 on 1 procs for 29 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.21672508 -415.230128669 -415.230128669 Force two-norm initial, final = 0.159264 0.145309 Force max component initial, final = 0.0621149 0.105301 Final line search alpha, max atom move = 3.10579e-07 3.27042e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039104 | 0.039104 | 0.039104 | 0.0 | 70.16 Neigh | 0.010569 | 0.010569 | 0.010569 | 0.0 | 18.96 Comm | 0.0020354 | 0.0020354 | 0.0020354 | 0.0 | 3.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003965 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15322 -415.2214 -415.2214 147.32568 105.67214 113.33718 222.96772 -415.2214 0 15323 -415.2214 -415.2214 147.32568 105.67214 113.33718 222.96772 -415.2214 0 Loop time of 0.0183909 on 1 procs for 1 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.221395006 -415.221395006 -415.221395006 Force two-norm initial, final = 0.340977 0.340977 Force max component initial, final = 0.268415 0.268415 Final line search alpha, max atom move = 7.10598e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01531 | 0.01531 | 0.01531 | 0.0 | 83.25 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 5.81 Comm | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001456 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15323 -415.20307 -415.20307 379.29683 355.04061 253.01178 529.8381 -415.20307 0 15324 -415.20307 -415.20307 379.29683 355.04061 253.01178 529.8381 -415.20307 0 Loop time of 0.0227151 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.203066575 -415.203066575 -415.203066575 Force two-norm initial, final = 0.839793 0.839793 Force max component initial, final = 0.637834 0.637834 Final line search alpha, max atom move = 1.49518e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0192 | 0.0192 | 0.0192 | 0.0 | 84.53 Neigh | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 3.75 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002005 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15324 -415.17955 -415.17955 645.41946 589.4744 424.72833 922.05564 -415.17955 0 15339 -415.18602 -415.18602 39.18988 10.695892 118.65563 -11.781877 -415.18602 0 Loop time of 0.0434918 on 1 procs for 15 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179549078 -415.18601746 -415.18601746 Force two-norm initial, final = 1.43293 0.166169 Force max component initial, final = 1.11 0.14302 Final line search alpha, max atom move = 2.66724e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028229 | 0.028229 | 0.028229 | 0.0 | 64.91 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 24.72 Comm | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.002915 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15339 -415.16511 -415.16511 282.31678 160.16227 286.04355 400.7445 -415.16511 0 15347 -415.16552 -415.16552 100.06005 204.01438 93.07848 3.0872774 -415.16552 0 Loop time of 0.036123 on 1 procs for 8 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165111542 -415.165524453 -415.165524453 Force two-norm initial, final = 0.642484 0.305653 Force max component initial, final = 0.482844 0.245956 Final line search alpha, max atom move = 1.1962e-07 2.94213e-08 Iterations, force evaluations = 8 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026764 | 0.026764 | 0.026764 | 0.0 | 74.09 Neigh | 0.0054202 | 0.0054202 | 0.0054202 | 0.0 | 15.00 Comm | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002736 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15347 -415.14577 -415.14577 301.69075 258.50337 242.37573 404.19316 -415.14577 0 15348 -415.14577 -415.14577 301.69075 258.50337 242.37573 404.19316 -415.14577 0 Loop time of 0.0217738 on 1 procs for 1 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145774687 -415.145774687 -415.145774687 Force two-norm initial, final = 0.682599 0.682599 Force max component initial, final = 0.487127 0.487127 Final line search alpha, max atom move = 1.95775e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018496 | 0.018496 | 0.018496 | 0.0 | 84.95 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 3.40 Comm | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.001887 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15348 -415.12885 -415.12885 468.75979 261.42152 361.17666 783.68119 -415.12885 0 15366 -415.14205 -415.14205 47.283382 74.069745 61.965392 5.8150097 -415.14205 0 Loop time of 0.045696 on 1 procs for 18 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128852591 -415.142052996 -415.142052996 Force two-norm initial, final = 1.12159 0.159349 Force max component initial, final = 0.94448 0.0893389 Final line search alpha, max atom move = 2.46374e-07 2.20107e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030302 | 0.030302 | 0.030302 | 0.0 | 66.31 Neigh | 0.010742 | 0.010742 | 0.010742 | 0.0 | 23.51 Comm | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.002979 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 25 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15366 -415.13363 -415.13363 178.02851 78.126316 142.74329 313.21592 -415.13363 0 15367 -415.13363 -415.13363 178.02851 78.126316 142.74329 313.21592 -415.13363 0 Loop time of 0.018837 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133631084 -415.133631084 -415.133631084 Force two-norm initial, final = 0.448618 0.448618 Force max component initial, final = 0.377757 0.377757 Final line search alpha, max atom move = 5.04915e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015664 | 0.015664 | 0.015664 | 0.0 | 83.16 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 5.46 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001535 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15367 -415.12982 -415.12982 283.92045 92.878667 183.31664 575.56605 -415.12982 0 15393 -415.14031 -415.14031 34.818087 37.90262 36.695886 29.855755 -415.14031 0 Loop time of 0.052047 on 1 procs for 26 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129818138 -415.140307263 -415.140307263 Force two-norm initial, final = 0.756525 0.0925359 Force max component initial, final = 0.694166 0.0457373 Final line search alpha, max atom move = 1.04906e-06 4.79811e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032968 | 0.032968 | 0.032968 | 0.0 | 63.34 Neigh | 0.013726 | 0.013726 | 0.013726 | 0.0 | 26.37 Comm | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003327 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 35 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15393 -415.14336 -415.14336 97.174842 69.168162 34.945539 187.41083 -415.14336 0 15394 -415.14336 -415.14336 97.174842 69.168162 34.945539 187.41083 -415.14336 0 Loop time of 0.01438 on 1 procs for 1 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143355967 -415.143355967 -415.143355967 Force two-norm initial, final = 0.253233 0.253233 Force max component initial, final = 0.226129 0.226129 Final line search alpha, max atom move = 1.68696e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012171 | 0.012171 | 0.012171 | 0.0 | 84.64 Neigh | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 4.94 Comm | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001085 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15394 -415.15037 -415.15037 128.21098 105.90496 -7.1904436 285.91843 -415.15037 0 15396 -415.15037 -415.15037 19.613366 2.1698896 -90.398895 147.0691 -415.15037 0 Loop time of 0.0194161 on 1 procs for 2 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150368568 -415.150370542 -415.150370542 Force two-norm initial, final = 0.374503 0.219622 Force max component initial, final = 0.344987 0.177459 Final line search alpha, max atom move = 2.14962e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015649 | 0.015649 | 0.015649 | 0.0 | 80.60 Neigh | 0.001682 | 0.001682 | 0.001682 | 0.0 | 8.66 Comm | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001473 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15396 -415.16044 -415.16044 10.426673 19.649187 -168.55199 180.18282 -415.16044 0 15400 -415.16138 -415.16138 12.928374 -219.1294 -146.17474 404.08926 -415.16138 0 15403 -415.16175 -415.16175 58.794991 84.825752 72.446871 19.112349 -415.16175 0 Loop time of 0.028075 on 1 procs for 7 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160437993 -415.161752393 -415.161752393 Force two-norm initial, final = 0.307074 0.158356 Force max component initial, final = 0.217439 0.102363 Final line search alpha, max atom move = 3.72662e-07 3.8147e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021707 | 0.021707 | 0.021707 | 0.0 | 77.32 Neigh | 0.0031917 | 0.0031917 | 0.0031917 | 0.0 | 11.37 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 3.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002197 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15403 -415.17342 -415.17342 -9.9356745 39.020932 -36.532364 -32.295592 -415.17342 0 15405 -415.17344 -415.17344 52.980799 30.180082 66.529722 62.232594 -415.17344 0 Loop time of 0.0207238 on 1 procs for 2 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173415069 -415.173436992 -415.173436992 Force two-norm initial, final = 0.106819 0.137819 Force max component initial, final = 0.0470872 0.080284 Final line search alpha, max atom move = 3.43477e-07 2.75757e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017217 | 0.017217 | 0.017217 | 0.0 | 83.08 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 5.06 Comm | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001767 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15405 -415.18459 -415.18459 -79.851676 -117.72948 -57.375381 -64.450166 -415.18459 0 15412 -415.18556 -415.18556 55.482754 87.491267 38.123447 40.833548 -415.18556 0 Loop time of 0.0290301 on 1 procs for 7 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.184591397 -415.185561271 -415.185561271 Force two-norm initial, final = 0.203247 0.138398 Force max component initial, final = 0.142054 0.105572 Final line search alpha, max atom move = 5.00629e-07 5.28523e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023469 | 0.023469 | 0.023469 | 0.0 | 80.85 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 7.33 Comm | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002514 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15412 -415.19556 -415.19556 -130.35369 -170.01188 -83.109161 -137.94004 -415.19556 0 15420 -415.1964 -415.1964 58.687954 127.42712 0.1210831 48.515654 -415.1964 0 Loop time of 0.0246811 on 1 procs for 8 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19556135 -415.196395315 -415.196395315 Force two-norm initial, final = 0.295566 0.171856 Force max component initial, final = 0.205099 0.153738 Final line search alpha, max atom move = 2.48129e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020296 | 0.020296 | 0.020296 | 0.0 | 82.23 Neigh | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 7.17 Comm | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.001846 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15420 -415.20464 -415.20464 -131.95073 -171.77224 -92.423572 -131.6564 -415.20464 0 15427 -415.2053 -415.2053 46.438859 74.100844 21.840908 43.374826 -415.2053 0 Loop time of 0.025038 on 1 procs for 7 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20463963 -415.205302246 -415.205302246 Force two-norm initial, final = 0.294951 0.116853 Force max component initial, final = 0.20717 0.089371 Final line search alpha, max atom move = 6.30662e-07 5.63629e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019942 | 0.019942 | 0.019942 | 0.0 | 79.65 Neigh | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 8.53 Comm | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002151 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15427 -415.21036 -415.21036 -62.958809 -118.67788 -10.059131 -60.139416 -415.21036 0 15430 -415.21039 -415.21039 18.612007 -8.1207873 45.206176 18.750634 -415.21039 0 Loop time of 0.016607 on 1 procs for 3 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210360665 -415.210387316 -415.210387316 Force two-norm initial, final = 0.171219 0.0835494 Force max component initial, final = 0.1431 0.0545022 Final line search alpha, max atom move = 1.39983e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014792 | 0.014792 | 0.014792 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001326 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15430 -415.20928 -415.20928 56.641266 23.378121 94.196725 52.348952 -415.20928 0 15431 -415.20928 -415.20928 56.641266 23.378121 94.196725 52.348952 -415.20928 0 Loop time of 0.017801 on 1 procs for 1 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209281019 -415.209281019 -415.209281019 Force two-norm initial, final = 0.142678 0.142678 Force max component initial, final = 0.113569 0.113569 Final line search alpha, max atom move = 3.35893e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015619 | 0.015619 | 0.015619 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001676 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15431 -415.19928 -415.19928 235.59154 267.90144 211.10829 227.76488 -415.19928 0 15434 -415.19929 -415.19929 82.830228 107.67543 61.368101 79.447147 -415.19929 0 Loop time of 0.0190852 on 1 procs for 3 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.199283754 -415.199294031 -415.199294031 Force two-norm initial, final = 0.498741 0.188974 Force max component initial, final = 0.322997 0.129836 Final line search alpha, max atom move = 2.93809e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014865 | 0.014865 | 0.014865 | 0.0 | 77.89 Neigh | 0.002254 | 0.002254 | 0.002254 | 0.0 | 11.81 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.00135 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15434 -415.17824 -415.17824 336.78516 444.50769 212.4987 353.34908 -415.17824 0 15435 -415.17824 -415.17824 336.78516 444.50769 212.4987 353.34908 -415.17824 0 Loop time of 0.0154202 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178239861 -415.178239861 -415.178239861 Force two-norm initial, final = 0.748146 0.748146 Force max component initial, final = 0.536033 0.536033 Final line search alpha, max atom move = 1.77913e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01314 | 0.01314 | 0.01314 | 0.0 | 85.21 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 4.33 Comm | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001156 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15435 -415.14519 -415.14519 594.97416 745.45578 364.7267 674.74 -415.14519 0 15447 -415.15282 -415.15282 59.315207 56.435144 102.88125 18.629222 -415.15282 0 Loop time of 0.027133 on 1 procs for 12 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14519367 -415.152823101 -415.152823101 Force two-norm initial, final = 1.3209 0.151903 Force max component initial, final = 0.898947 0.124171 Final line search alpha, max atom move = 4.29647e-07 5.33498e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021436 | 0.021436 | 0.021436 | 0.0 | 79.00 Neigh | 0.0027804 | 0.0027804 | 0.0027804 | 0.0 | 10.25 Comm | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002067 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15447 -415.115 -415.115 282.34685 249.72889 247.62682 349.68485 -415.115 0 15458 -415.11772 -415.11772 46.552831 25.940669 7.6967116 106.02111 -415.11772 0 Loop time of 0.0389221 on 1 procs for 11 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.115004469 -415.117720639 -415.117720639 Force two-norm initial, final = 0.618147 0.15349 Force max component initial, final = 0.421998 0.127982 Final line search alpha, max atom move = 2.98064e-07 3.8147e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026889 | 0.026889 | 0.026889 | 0.0 | 69.08 Neigh | 0.0077655 | 0.0077655 | 0.0077655 | 0.0 | 19.95 Comm | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.11 Other | | 0.002843 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15458 -415.07333 -415.07333 220.71601 93.428624 136.19773 432.52168 -415.07333 0 15488 -415.07958 -415.07958 33.736955 14.515433 44.473077 42.222355 -415.07958 0 Loop time of 0.0540872 on 1 procs for 30 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.073325114 -415.079581778 -415.079581778 Force two-norm initial, final = 0.578277 0.0911601 Force max component initial, final = 0.522149 0.0537034 Final line search alpha, max atom move = 7.00523e-07 3.76205e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036036 | 0.036036 | 0.036036 | 0.0 | 66.63 Neigh | 0.01241 | 0.01241 | 0.01241 | 0.0 | 22.94 Comm | 0.0019712 | 0.0019712 | 0.0019712 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.10 Other | | 0.003617 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15488 -415.03153 -415.03153 167.9858 -28.165232 160.79299 371.32963 -415.03153 0 15500 -415.03384 -415.03384 -270.24741 -333.99348 -324.13454 -152.61421 -415.03384 0 15517 -415.03479 -415.03479 46.800451 41.49422 40.900175 58.006957 -415.03479 0 Loop time of 0.0583658 on 1 procs for 29 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03153123 -415.034787493 -415.034787493 Force two-norm initial, final = 0.504573 0.118022 Force max component initial, final = 0.448422 0.0700358 Final line search alpha, max atom move = 6.59524e-07 4.61903e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036338 | 0.036338 | 0.036338 | 0.0 | 62.26 Neigh | 0.015863 | 0.015863 | 0.015863 | 0.0 | 27.18 Comm | 0.002279 | 0.002279 | 0.002279 | 0.0 | 3.90 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.003822 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15517 -414.9827 -414.9827 155.28748 -73.863486 142.01023 397.7157 -414.9827 0 15531 -414.98576 -414.98576 82.614568 185.63972 81.872517 -19.668536 -414.98576 0 Loop time of 0.041518 on 1 procs for 14 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.982703718 -414.985756277 -414.985756277 Force two-norm initial, final = 0.546324 0.250754 Force max component initial, final = 0.480395 0.224408 Final line search alpha, max atom move = 1.70975e-07 3.83683e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027926 | 0.027926 | 0.027926 | 0.0 | 67.26 Neigh | 0.0089972 | 0.0089972 | 0.0089972 | 0.0 | 21.67 Comm | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003009 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 19 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15531 -414.93304 -414.93304 193.71382 74.385746 169.11332 337.64241 -414.93304 0 15549 -414.93749 -414.93749 39.948616 39.109957 73.54394 7.19195 -414.93749 0 Loop time of 0.0425842 on 1 procs for 18 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.933043369 -414.937491827 -414.937491827 Force two-norm initial, final = 0.488597 0.113041 Force max component initial, final = 0.407917 0.088881 Final line search alpha, max atom move = 8.58383e-07 7.62939e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030147 | 0.030147 | 0.030147 | 0.0 | 70.79 Neigh | 0.0076466 | 0.0076466 | 0.0076466 | 0.0 | 17.96 Comm | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003238 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15549 -414.88951 -414.88951 196.71484 27.448741 150.09761 412.59816 -414.88951 0 15600 -414.89926 -414.89926 132.14825 226.65114 49.986228 119.80736 -414.89926 0 15613 -414.90002 -414.90002 8.290644 23.76092 -16.135644 17.246656 -414.90002 0 Loop time of 0.108048 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.889509525 -414.900017713 -414.900017713 Force two-norm initial, final = 0.555357 0.0696587 Force max component initial, final = 0.498645 0.0287383 Final line search alpha, max atom move = 1.32739e-06 3.8147e-08 Iterations, force evaluations = 64 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069072 | 0.069072 | 0.069072 | 0.0 | 63.93 Neigh | 0.027792 | 0.027792 | 0.027792 | 0.0 | 25.72 Comm | 0.0039835 | 0.0039835 | 0.0039835 | 0.0 | 3.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.07 Other | | 0.007106 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15613 -414.89948 -414.89948 27.037536 25.946294 11.967209 43.199104 -414.89948 0 15615 -414.89948 -414.89948 23.902966 22.709688 9.2063366 39.792872 -414.89948 0 Loop time of 0.0165548 on 1 procs for 2 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899484613 -414.899484922 -414.899484922 Force two-norm initial, final = 0.0862956 0.081953 Force max component initial, final = 0.0522364 0.0481177 Final line search alpha, max atom move = 1.58557e-06 7.62939e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013004 | 0.013004 | 0.013004 | 0.0 | 78.55 Neigh | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 11.02 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001213 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15615 -414.86551 -414.86551 240.5854 146.20464 79.552806 495.99876 -414.86551 0 15637 -414.87011 -414.87011 27.107426 61.410093 11.614744 8.2974421 -414.87011 0 Loop time of 0.0512998 on 1 procs for 22 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865508219 -414.87010915 -414.87010915 Force two-norm initial, final = 0.655419 0.0989121 Force max component initial, final = 0.599764 0.0742988 Final line search alpha, max atom move = 8.00984e-07 5.95121e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03464 | 0.03464 | 0.03464 | 0.0 | 67.52 Neigh | 0.011078 | 0.011078 | 0.011078 | 0.0 | 21.59 Comm | 0.0019085 | 0.0019085 | 0.0019085 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003628 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 23 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15637 -414.85026 -414.85026 253.40227 237.95356 76.249918 446.00334 -414.85026 0 15656 -414.85577 -414.85577 -69.032154 -125.77086 -69.908462 -11.417141 -414.85577 0 Loop time of 0.0484369 on 1 procs for 19 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85026158 -414.855768898 -414.855768898 Force two-norm initial, final = 0.635349 0.184532 Force max component initial, final = 0.53958 0.152215 Final line search alpha, max atom move = 4.96092e-07 7.55126e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029174 | 0.029174 | 0.029174 | 0.0 | 60.23 Neigh | 0.014232 | 0.014232 | 0.014232 | 0.0 | 29.38 Comm | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003066 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15656 -414.84884 -414.84884 130.28386 40.704882 -12.634621 362.78131 -414.84884 0 15683 -414.85538 -414.85538 81.732595 73.293389 91.954621 79.949774 -414.85538 0 Loop time of 0.06141 on 1 procs for 27 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.848837098 -414.855377576 -414.855377576 Force two-norm initial, final = 0.46403 0.183303 Force max component initial, final = 0.439171 0.111376 Final line search alpha, max atom move = 3.03291e-07 3.37793e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037286 | 0.037286 | 0.037286 | 0.0 | 60.72 Neigh | 0.017775 | 0.017775 | 0.017775 | 0.0 | 28.95 Comm | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.003935 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15683 -414.85774 -414.85774 231.70366 203.69181 135.31277 356.10641 -414.85774 0 15695 -414.86074 -414.86074 126.46231 120.01416 15.999075 243.3737 -414.86074 0 Loop time of 0.0409601 on 1 procs for 12 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857744905 -414.860740115 -414.860740115 Force two-norm initial, final = 0.535679 0.335484 Force max component initial, final = 0.4312 0.294727 Final line search alpha, max atom move = 1.00209e-07 2.95342e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02561 | 0.02561 | 0.02561 | 0.0 | 62.53 Neigh | 0.01106 | 0.01106 | 0.01106 | 0.0 | 27.00 Comm | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002691 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 22 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15695 -414.86634 -414.86634 223.38959 210.54387 41.912038 417.71286 -414.86634 0 15700 -414.86693 -414.86693 408.26464 416.31479 101.83768 706.64145 -414.86693 0 15717 -414.87059 -414.87059 56.362447 55.86006 56.829725 56.397557 -414.87059 0 Loop time of 0.0503869 on 1 procs for 22 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866342887 -414.870586688 -414.870586688 Force two-norm initial, final = 0.575765 0.159748 Force max component initial, final = 0.505901 0.0688649 Final line search alpha, max atom move = 2.7697e-07 1.90735e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033483 | 0.033483 | 0.033483 | 0.0 | 66.45 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 22.61 Comm | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 3.88 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003501 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15717 -414.87517 -414.87517 98.209169 99.072777 64.751477 130.80325 -414.87517 0 15718 -414.87517 -414.87517 98.209169 99.072777 64.751477 130.80325 -414.87517 0 Loop time of 0.0205529 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875172851 -414.875172851 -414.875172851 Force two-norm initial, final = 0.238462 0.238462 Force max component initial, final = 0.158466 0.158466 Final line search alpha, max atom move = 1.20363e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017384 | 0.017384 | 0.017384 | 0.0 | 84.58 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 3.32 Comm | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001821 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15718 -414.87533 -414.87533 99.457582 105.13775 60.217291 133.01771 -414.87533 0 15719 -414.87533 -414.87533 99.457582 105.13775 60.217291 133.01771 -414.87533 0 Loop time of 0.0169299 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87532688 -414.87532688 -414.87532688 Force two-norm initial, final = 0.242302 0.242302 Force max component initial, final = 0.161149 0.161149 Final line search alpha, max atom move = 1.18359e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014325 | 0.014325 | 0.014325 | 0.0 | 84.61 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.39 Comm | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001354 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15719 -414.87091 -414.87091 60.78009 73.706366 43.443242 65.190663 -414.87091 0 15723 -414.87091 -414.87091 26.092468 35.648144 10.604891 32.024368 -414.87091 0 Loop time of 0.032475 on 1 procs for 4 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870906202 -414.870911659 -414.870911659 Force two-norm initial, final = 0.1687 0.12234 Force max component initial, final = 0.0892941 0.0431883 Final line search alpha, max atom move = 4.41636e-07 1.90735e-08 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025126 | 0.025126 | 0.025126 | 0.0 | 77.37 Neigh | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 11.13 Comm | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.12 Other | | 0.002651 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15723 -414.86378 -414.86378 -51.997929 -29.752631 -19.351262 -106.88989 -414.86378 0 15770 -414.87217 -414.87217 9.3515638 -1.9295507 -5.6496859 35.633928 -414.87217 0 Loop time of 0.0913489 on 1 procs for 47 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863780687 -414.87217186 -414.87217186 Force two-norm initial, final = 0.181198 0.0831548 Force max component initial, final = 0.129501 0.0431758 Final line search alpha, max atom move = 1.01586e-06 4.38605e-08 Iterations, force evaluations = 47 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05618 | 0.05618 | 0.05618 | 0.0 | 61.50 Neigh | 0.025807 | 0.025807 | 0.025807 | 0.0 | 28.25 Comm | 0.0034835 | 0.0034835 | 0.0034835 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.07 Other | | 0.005816 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15770 -414.86426 -414.86426 -97.085691 -90.28366 -44.792928 -156.18049 -414.86426 0 15777 -414.86495 -414.86495 73.682514 76.078811 42.31381 102.65492 -414.86495 0 Loop time of 0.0227051 on 1 procs for 7 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864260249 -414.864951378 -414.864951378 Force two-norm initial, final = 0.243826 0.169773 Force max component initial, final = 0.189191 0.12435 Final line search alpha, max atom move = 2.15149e-07 2.67538e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016995 | 0.016995 | 0.016995 | 0.0 | 74.85 Neigh | 0.003361 | 0.003361 | 0.003361 | 0.0 | 14.80 Comm | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.17 Other | | 0.00151 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15777 -414.8608 -414.8608 -75.134912 -50.311167 -10.915007 -164.17856 -414.8608 0 15800 -414.86331 -414.86331 48.751514 53.082731 29.050959 64.120852 -414.86331 0 15801 -414.86331 -414.86331 48.751514 53.082731 29.050959 64.120852 -414.86331 0 Loop time of 0.054302 on 1 procs for 24 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860802759 -414.863306261 -414.863306261 Force two-norm initial, final = 0.231307 0.114384 Force max component initial, final = 0.198826 0.0776544 Final line search alpha, max atom move = 7.05704e-07 5.4801e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035208 | 0.035208 | 0.035208 | 0.0 | 64.84 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 24.16 Comm | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 3.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.11 Other | | 0.003831 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15801 -414.86775 -414.86775 -142.87364 -111.76279 -37.183033 -279.67509 -414.86775 0 15830 -414.87136 -414.87136 59.033191 -12.015005 82.35861 106.75597 -414.87136 0 Loop time of 0.054059 on 1 procs for 29 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867746847 -414.871360705 -414.871360705 Force two-norm initial, final = 0.385174 0.166357 Force max component initial, final = 0.338595 0.12926 Final line search alpha, max atom move = 2.95118e-07 3.8147e-08 Iterations, force evaluations = 29 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037979 | 0.037979 | 0.037979 | 0.0 | 70.26 Neigh | 0.010615 | 0.010615 | 0.010615 | 0.0 | 19.64 Comm | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.0035 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -414.88743 -414.88743 -152.08902 -177.20301 6.271365 -285.33541 -414.88743 0 15845 -414.89091 -414.89091 51.255197 28.556496 54.852187 70.35691 -414.89091 0 Loop time of 0.0399361 on 1 procs for 15 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887434321 -414.890905282 -414.890905282 Force two-norm initial, final = 0.426481 0.139607 Force max component initial, final = 0.345288 0.085144 Final line search alpha, max atom move = 4.48029e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029756 | 0.029756 | 0.029756 | 0.0 | 74.51 Neigh | 0.0057492 | 0.0057492 | 0.0057492 | 0.0 | 14.40 Comm | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.003081 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3631 ave 3631 max 3631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15845 -414.91692 -414.91692 -138.76585 -65.395667 -29.887596 -321.0143 -414.91692 0 15865 -414.92357 -414.92357 167.4226 226.1681 62.268214 213.83149 -414.92357 0 Loop time of 0.0473061 on 1 procs for 20 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.916921728 -414.923568656 -414.923568656 Force two-norm initial, final = 0.436905 0.391663 Force max component initial, final = 0.388296 0.273419 Final line search alpha, max atom move = 6.97593e-08 1.90735e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033125 | 0.033125 | 0.033125 | 0.0 | 70.02 Neigh | 0.0091066 | 0.0091066 | 0.0091066 | 0.0 | 19.25 Comm | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.00339 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15865 -414.95814 -414.95814 19.888608 251.12708 -36.931909 -154.52934 -414.95814 0 15874 -414.96064 -414.96064 15.125441 40.240457 14.137561 -9.0016939 -414.96064 0 Loop time of 0.038044 on 1 procs for 9 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958135045 -414.960639644 -414.960639644 Force two-norm initial, final = 0.380437 0.104542 Force max component initial, final = 0.303561 0.0486194 Final line search alpha, max atom move = 7.84604e-07 3.8147e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02849 | 0.02849 | 0.02849 | 0.0 | 74.89 Neigh | 0.0052185 | 0.0052185 | 0.0052185 | 0.0 | 13.72 Comm | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.003085 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15874 -414.99447 -414.99447 -120.71158 96.074852 -101.97996 -356.22964 -414.99447 0 15900 -415.003 -415.003 3.9229778 31.167623 23.519082 -42.917772 -415.003 0 15908 -415.00387 -415.00387 21.42488 -23.58317 -31.404844 119.26265 -415.00387 0 Loop time of 0.0749731 on 1 procs for 34 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.994467362 -415.003866075 -415.003866075 Force two-norm initial, final = 0.486854 0.168801 Force max component initial, final = 0.430563 0.14424 Final line search alpha, max atom move = 2.64468e-07 3.8147e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04525 | 0.04525 | 0.04525 | 0.0 | 60.35 Neigh | 0.022081 | 0.022081 | 0.022081 | 0.0 | 29.45 Comm | 0.0029559 | 0.0029559 | 0.0029559 | 0.0 | 3.94 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.08 Other | | 0.004607 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15908 -415.03703 -415.03703 -143.91132 -18.199123 -167.8716 -245.66323 -415.03703 0 15958 -415.04739 -415.04739 35.684707 96.729349 -23.480588 33.805361 -415.04739 0 Loop time of 0.0778511 on 1 procs for 50 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03703137 -415.047392323 -415.047392323 Force two-norm initial, final = 0.387551 0.152066 Force max component initial, final = 0.296784 0.116758 Final line search alpha, max atom move = 3.41632e-07 3.98881e-08 Iterations, force evaluations = 50 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050258 | 0.050258 | 0.050258 | 0.0 | 64.56 Neigh | 0.020199 | 0.020199 | 0.020199 | 0.0 | 25.95 Comm | 0.002795 | 0.002795 | 0.002795 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.004536 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15958 -415.079 -415.079 -182.6459 -5.3245727 -177.46199 -365.15115 -415.079 0 15975 -415.08425 -415.08425 29.664894 25.301689 31.378868 32.314125 -415.08425 0 Loop time of 0.0422611 on 1 procs for 17 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.079001881 -415.084246298 -415.084246298 Force two-norm initial, final = 0.515038 0.151784 Force max component initial, final = 0.440897 0.0390286 Final line search alpha, max atom move = 4.88705e-07 1.90735e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03073 | 0.03073 | 0.03073 | 0.0 | 72.71 Neigh | 0.0072725 | 0.0072725 | 0.0072725 | 0.0 | 17.21 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002824 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15975 -415.11173 -415.11173 -244.26166 -203.0349 -138.79929 -390.95079 -415.11173 0 16000 -415.12271 -415.12271 144.0703 161.45822 184.76696 85.985723 -415.12271 0 16024 -415.12807 -415.12807 28.505665 20.88192 -3.4767441 68.111819 -415.12807 0 Loop time of 0.114104 on 1 procs for 49 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111728699 -415.128074186 -415.128074186 Force two-norm initial, final = 0.594877 0.136852 Force max component initial, final = 0.471825 0.082244 Final line search alpha, max atom move = 4.63827e-07 3.8147e-08 Iterations, force evaluations = 49 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068073 | 0.068073 | 0.068073 | 0.0 | 59.66 Neigh | 0.034056 | 0.034056 | 0.034056 | 0.0 | 29.85 Comm | 0.0044923 | 0.0044923 | 0.0044923 | 0.0 | 3.94 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.07 Other | | 0.007375 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 70 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16024 -415.15534 -415.15534 -297.15558 -321.58302 -178.80012 -391.08362 -415.15534 0 16042 -415.16245 -415.16245 82.383521 139.29329 77.026027 30.83125 -415.16245 0 Loop time of 0.0467021 on 1 procs for 18 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.155335563 -415.162447909 -415.162447909 Force two-norm initial, final = 0.672687 0.2221 Force max component initial, final = 0.471629 0.167899 Final line search alpha, max atom move = 1.80472e-07 3.03011e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033366 | 0.033366 | 0.033366 | 0.0 | 71.44 Neigh | 0.0083098 | 0.0083098 | 0.0083098 | 0.0 | 17.79 Comm | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003438 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16042 -415.18454 -415.18454 -240.88228 -249.91139 -86.190245 -386.5452 -415.18454 0 16100 -415.21548 -415.21548 94.707215 -141.07133 77.479364 347.71362 -415.21548 0 16103 -415.21575 -415.21575 13.586044 62.418644 18.76177 -40.422283 -415.21575 0 Loop time of 0.0957451 on 1 procs for 61 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.184542552 -415.215748315 -415.215748315 Force two-norm initial, final = 0.590298 0.1232 Force max component initial, final = 0.465846 0.0751516 Final line search alpha, max atom move = 7.97353e-07 5.99223e-08 Iterations, force evaluations = 61 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067732 | 0.067732 | 0.067732 | 0.0 | 70.74 Neigh | 0.017965 | 0.017965 | 0.017965 | 0.0 | 18.76 Comm | 0.0032272 | 0.0032272 | 0.0032272 | 0.0 | 3.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.09 Other | | 0.006718 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16103 -415.23554 -415.23554 -223.09359 -247.48811 -74.135151 -347.65751 -415.23554 0 16110 -415.2384 -415.2384 86.21053 107.79637 82.045634 68.789581 -415.2384 0 Loop time of 0.0230191 on 1 procs for 7 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.235537552 -415.238404723 -415.238404723 Force two-norm initial, final = 0.539877 0.213746 Force max component initial, final = 0.418651 0.129774 Final line search alpha, max atom move = 1.84801e-07 2.39823e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017884 | 0.017884 | 0.017884 | 0.0 | 77.69 Neigh | 0.0028105 | 0.0028105 | 0.0028105 | 0.0 | 12.21 Comm | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001584 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16110 -415.24395 -415.24395 21.338837 -6.632443 83.276641 -12.627686 -415.24395 0 16115 -415.24406 -415.24406 97.466621 98.476901 103.91001 90.012948 -415.24406 0 Loop time of 0.0232489 on 1 procs for 5 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.243952526 -415.244062515 -415.244062515 Force two-norm initial, final = 0.142961 0.224838 Force max component initial, final = 0.100237 0.125051 Final line search alpha, max atom move = 1.52526e-07 1.90735e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018 | 0.018 | 0.018 | 0.0 | 77.42 Neigh | 0.0024481 | 0.0024481 | 0.0024481 | 0.0 | 10.53 Comm | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002039 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16115 -415.23452 -415.23452 216.80706 218.47822 194.24636 237.69661 -415.23452 0 16123 -415.23558 -415.23558 9.4840189 20.929181 38.52949 -31.006615 -415.23558 0 Loop time of 0.0258372 on 1 procs for 8 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.234521201 -415.235580631 -415.235580631 Force two-norm initial, final = 0.467943 0.0819242 Force max component initial, final = 0.286077 0.046385 Final line search alpha, max atom move = 9.52512e-07 4.41823e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019 | 0.019 | 0.019 | 0.0 | 73.54 Neigh | 0.0041909 | 0.0041909 | 0.0041909 | 0.0 | 16.22 Comm | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001724 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16123 -415.21644 -415.21644 252.1075 279.99523 191.44317 284.88409 -415.21644 0 16124 -415.21644 -415.21644 252.1075 279.99523 191.44317 284.88409 -415.21644 0 Loop time of 0.020781 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.216437554 -415.216437554 -415.216437554 Force two-norm initial, final = 0.539193 0.539193 Force max component initial, final = 0.342961 0.342961 Final line search alpha, max atom move = 2.78071e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017765 | 0.017765 | 0.017765 | 0.0 | 85.49 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.45 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001714 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16124 -415.19181 -415.19181 522.81171 512.73311 374.16574 681.53628 -415.19181 0 16137 -415.19185 -415.19185 376.92845 366.97574 236.45459 527.35503 -415.19185 0 Loop time of 0.0391991 on 1 procs for 13 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.191809683 -415.191847267 -415.191847267 Force two-norm initial, final = 1.134 0.841604 Force max component initial, final = 0.820476 0.634932 Final line search alpha, max atom move = 0.00787486 0.005 Iterations, force evaluations = 13 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022415 | 0.022415 | 0.022415 | 0.0 | 57.18 Neigh | 0.012543 | 0.012543 | 0.012543 | 0.0 | 32.00 Comm | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.002609 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16137 -415.16561 -415.16561 617.13166 493.38112 415.63052 942.38334 -415.16561 0 16151 -415.16575 -415.16575 243.89854 136.66182 69.23177 525.80204 -415.16575 0 Loop time of 0.0646839 on 1 procs for 14 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165608329 -415.165751263 -415.165751263 Force two-norm initial, final = 1.39937 0.708734 Force max component initial, final = 1.13472 0.633265 Final line search alpha, max atom move = 1.50596e-08 9.53674e-09 Iterations, force evaluations = 14 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042514 | 0.042514 | 0.042514 | 0.0 | 65.73 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 22.91 Comm | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.00481 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16151 -415.14087 -415.14087 443.98676 169.83092 225.37871 936.75064 -415.14087 0 16165 -415.15604 -415.15604 69.054777 88.28992 46.62541 72.249001 -415.15604 0 Loop time of 0.0433609 on 1 procs for 14 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140869266 -415.156035238 -415.156035238 Force two-norm initial, final = 1.22608 0.189099 Force max component initial, final = 1.1285 0.106454 Final line search alpha, max atom move = 1.9517e-07 2.07767e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029866 | 0.029866 | 0.029866 | 0.0 | 68.88 Neigh | 0.0087523 | 0.0087523 | 0.0087523 | 0.0 | 20.18 Comm | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003158 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16165 -415.13994 -415.13994 237.04471 92.476054 166.67524 451.98283 -415.13994 0 16168 -415.14014 -415.14014 85.185167 118.63196 96.820306 40.103237 -415.14014 0 Loop time of 0.0270641 on 1 procs for 3 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139942448 -415.140135973 -415.140135973 Force two-norm initial, final = 0.614923 0.253948 Force max component initial, final = 0.544869 0.143082 Final line search alpha, max atom move = 1.15093e-07 1.64677e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020763 | 0.020763 | 0.020763 | 0.0 | 76.72 Neigh | 0.0032198 | 0.0032198 | 0.0032198 | 0.0 | 11.90 Comm | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.06 Other | | 0.002194 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16168 -415.12855 -415.12855 226.46341 115.70405 178.60879 385.07739 -415.12855 0 16169 -415.12855 -415.12855 226.46341 115.70405 178.60879 385.07739 -415.12855 0 Loop time of 0.024086 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128547912 -415.128547912 -415.128547912 Force two-norm initial, final = 0.572035 0.572035 Force max component initial, final = 0.464319 0.464319 Final line search alpha, max atom move = 2.05392e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020117 | 0.020117 | 0.020117 | 0.0 | 83.52 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 4.50 Comm | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.002165 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16169 -415.12221 -415.12221 343.76324 128.1936 218.07819 685.01793 -415.12221 0 16188 -415.13589 -415.13589 56.63201 66.106585 62.868054 40.92139 -415.13589 0 Loop time of 0.050509 on 1 procs for 19 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122208992 -415.135892259 -415.135892259 Force two-norm initial, final = 0.915375 0.160546 Force max component initial, final = 0.825981 0.0797604 Final line search alpha, max atom move = 4.78269e-07 3.8147e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032415 | 0.032415 | 0.032415 | 0.0 | 64.18 Neigh | 0.012604 | 0.012604 | 0.012604 | 0.0 | 24.95 Comm | 0.00194 | 0.00194 | 0.00194 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003509 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16188 -415.13758 -415.13758 132.31157 99.268956 58.732009 238.93375 -415.13758 0 16189 -415.13758 -415.13758 132.31157 99.268956 58.732009 238.93375 -415.13758 0 Loop time of 0.0150712 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137577813 -415.137577813 -415.137577813 Force two-norm initial, final = 0.341052 0.341052 Force max component initial, final = 0.28826 0.28826 Final line search alpha, max atom move = 6.61676e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012762 | 0.012762 | 0.012762 | 0.0 | 84.68 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.80 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001144 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16189 -415.14372 -415.14372 175.77128 140.33626 13.154947 373.82264 -415.14372 0 16190 -415.14372 -415.14372 175.77128 140.33626 13.154947 373.82264 -415.14372 0 Loop time of 0.022563 on 1 procs for 1 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143718755 -415.143718755 -415.143718755 Force two-norm initial, final = 0.49861 0.49861 Force max component initial, final = 0.450996 0.450996 Final line search alpha, max atom move = 4.22919e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018781 | 0.018781 | 0.018781 | 0.0 | 83.24 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 4.73 Comm | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002007 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16190 -415.15347 -415.15347 175.06276 161.95924 -71.752345 434.98139 -415.15347 0 16191 -415.15347 -415.15347 175.06276 161.95924 -71.752345 434.98139 -415.15347 0 Loop time of 0.021102 on 1 procs for 1 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153474461 -415.153474461 -415.153474461 Force two-norm initial, final = 0.582547 0.582547 Force max component initial, final = 0.524781 0.524781 Final line search alpha, max atom move = 3.63456e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017696 | 0.017696 | 0.017696 | 0.0 | 83.86 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 4.16 Comm | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001864 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16191 -415.16534 -415.16534 116.21836 121.95304 -188.78543 415.48747 -415.16534 0 16192 -415.16534 -415.16534 116.21836 121.95304 -188.78543 415.48747 -415.16534 0 Loop time of 0.0221961 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165342946 -415.165342946 -415.165342946 Force two-norm initial, final = 0.588581 0.588581 Force max component initial, final = 0.501263 0.501263 Final line search alpha, max atom move = 1.90254e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018797 | 0.018797 | 0.018797 | 0.0 | 84.69 Neigh | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 3.71 Comm | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001889 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16192 -415.17736 -415.17736 -12.955782 -25.871586 -325.57243 312.57667 -415.17736 0 16194 -415.17758 -415.17758 64.7373 61.105358 79.988258 53.118283 -415.17758 0 Loop time of 0.0234909 on 1 procs for 2 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177360879 -415.177577318 -415.177577318 Force two-norm initial, final = 0.572974 0.221423 Force max component initial, final = 0.392785 0.0965553 Final line search alpha, max atom move = 1.83769e-07 1.77439e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018583 | 0.018583 | 0.018583 | 0.0 | 79.11 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 9.08 Comm | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001975 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16194 -415.18784 -415.18784 -123.72778 -203.50927 -53.250223 -114.42385 -415.18784 0 16200 -415.19213 -415.19213 107.09191 350.4214 -122.24613 93.100459 -415.19213 0 16209 -415.19419 -415.19419 72.497548 96.846852 42.781435 77.864357 -415.19419 0 Loop time of 0.0344188 on 1 procs for 15 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187841235 -415.19418982 -415.19418982 Force two-norm initial, final = 0.365514 0.180216 Force max component initial, final = 0.245504 0.116833 Final line search alpha, max atom move = 2.71476e-07 3.17174e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029302 | 0.029302 | 0.029302 | 0.0 | 85.13 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 3.16 Comm | 0.001004 | 0.001004 | 0.001004 | 0.0 | 2.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002975 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16209 -415.203 -415.203 -120.26964 -203.87128 -61.918193 -95.019439 -415.203 0 16224 -415.20536 -415.20536 15.601508 -40.036358 50.958209 35.882674 -415.20536 0 Loop time of 0.034245 on 1 procs for 15 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.202999241 -415.205362609 -415.205362609 Force two-norm initial, final = 0.304989 0.1164 Force max component initial, final = 0.245865 0.0614434 Final line search alpha, max atom move = 5.56286e-07 3.41801e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027581 | 0.027581 | 0.027581 | 0.0 | 80.54 Neigh | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 8.16 Comm | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002774 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16224 -415.20982 -415.20982 -86.472925 -218.55747 15.292532 -56.153839 -415.20982 0 16246 -415.2125 -415.2125 10.312575 -8.0707042 21.551111 17.457317 -415.2125 0 Loop time of 0.0378819 on 1 procs for 22 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209818382 -415.212500882 -415.212500882 Force two-norm initial, final = 0.288071 0.0481516 Force max component initial, final = 0.263526 0.0259785 Final line search alpha, max atom move = 3.50313e-06 9.1006e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029365 | 0.029365 | 0.029365 | 0.0 | 77.52 Neigh | 0.0045135 | 0.0045135 | 0.0045135 | 0.0 | 11.91 Comm | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.00284 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16246 -415.20957 -415.20957 66.511985 55.968554 73.546353 70.021049 -415.20957 0 16247 -415.20957 -415.20957 66.511985 55.968554 73.546353 70.021049 -415.20957 0 Loop time of 0.0168579 on 1 procs for 1 steps with 116 atoms 118.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209567459 -415.209567459 -415.209567459 Force two-norm initial, final = 0.147178 0.147178 Force max component initial, final = 0.0886671 0.0886671 Final line search alpha, max atom move = 4.30227e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014217 | 0.014217 | 0.014217 | 0.0 | 84.34 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 4.01 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.13 Other | | 0.001453 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16247 -415.19616 -415.19616 266.08852 331.96754 200.79687 265.50114 -415.19616 0 16261 -415.19782 -415.19782 -2.1593038 -25.547968 30.222377 -11.152321 -415.19782 0 Loop time of 0.0331841 on 1 procs for 14 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196162498 -415.197823665 -415.197823665 Force two-norm initial, final = 0.57844 0.063603 Force max component initial, final = 0.400218 0.0364493 Final line search alpha, max atom move = 2.42947e-06 8.85524e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027136 | 0.027136 | 0.027136 | 0.0 | 81.78 Neigh | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 6.31 Comm | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002919 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16261 -415.17473 -415.17473 267.72596 324.9228 198.84703 279.40805 -415.17473 0 16272 -415.17706 -415.17706 39.210672 -27.230691 41.782973 103.07973 -415.17706 0 Loop time of 0.0320652 on 1 procs for 11 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.174732028 -415.177055274 -415.177055274 Force two-norm initial, final = 0.586244 0.147857 Force max component initial, final = 0.391864 0.124363 Final line search alpha, max atom move = 3.0674e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024023 | 0.024023 | 0.024023 | 0.0 | 74.92 Neigh | 0.0045271 | 0.0045271 | 0.0045271 | 0.0 | 14.12 Comm | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002447 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16272 -415.14501 -415.14501 307.33744 273.03095 214.08475 434.89662 -415.14501 0 16286 -415.14827 -415.14827 11.439506 13.081899 -31.87566 53.11228 -415.14827 0 Loop time of 0.0316761 on 1 procs for 14 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145013853 -415.148272998 -415.148272998 Force two-norm initial, final = 0.691722 0.0988896 Force max component initial, final = 0.524658 0.0640865 Final line search alpha, max atom move = 6.46548e-07 4.14349e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022107 | 0.022107 | 0.022107 | 0.0 | 69.79 Neigh | 0.0063362 | 0.0063362 | 0.0063362 | 0.0 | 20.00 Comm | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002099 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16286 -415.10857 -415.10857 241.09372 199.824 127.81822 395.63895 -415.10857 0 16300 -415.11252 -415.11252 25.826898 7.8008603 -4.9449968 74.624831 -415.11252 0 16301 -415.11252 -415.11252 25.826898 7.8008603 -4.9449968 74.624831 -415.11252 0 Loop time of 0.0419261 on 1 procs for 15 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108574683 -415.112522169 -415.112522169 Force two-norm initial, final = 0.585322 0.123701 Force max component initial, final = 0.477499 0.090073 Final line search alpha, max atom move = 4.23512e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02659 | 0.02659 | 0.02659 | 0.0 | 63.42 Neigh | 0.010795 | 0.010795 | 0.010795 | 0.0 | 25.75 Comm | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 3.79 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.002898 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16301 -415.06624 -415.06624 205.34715 66.444697 136.07218 413.52457 -415.06624 0 16367 -415.07525 -415.07525 90.428801 122.67716 85.049233 63.560007 -415.07525 0 Loop time of 0.104776 on 1 procs for 66 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066243696 -415.075248921 -415.075248921 Force two-norm initial, final = 0.567702 0.197395 Force max component initial, final = 0.499249 0.148188 Final line search alpha, max atom move = 1.70421e-07 2.52543e-08 Iterations, force evaluations = 66 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067548 | 0.067548 | 0.067548 | 0.0 | 64.47 Neigh | 0.025814 | 0.025814 | 0.025814 | 0.0 | 24.64 Comm | 0.003973 | 0.003973 | 0.003973 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.08 Other | | 0.007353 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16367 -415.02661 -415.02661 230.56803 74.113763 211.60257 405.98774 -415.02661 0 16376 -415.02838 -415.02838 47.420927 50.288277 48.203507 43.770998 -415.02838 0 Loop time of 0.0312891 on 1 procs for 9 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.026614665 -415.028378466 -415.028378466 Force two-norm initial, final = 0.575967 0.120036 Force max component initial, final = 0.490263 0.0607601 Final line search alpha, max atom move = 3.95609e-07 2.40373e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022002 | 0.022002 | 0.022002 | 0.0 | 70.32 Neigh | 0.00583 | 0.00583 | 0.00583 | 0.0 | 18.63 Comm | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002306 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16376 -414.97606 -414.97606 155.39219 -68.886823 155.25187 379.81153 -414.97606 0 16400 -414.98024 -414.98024 -64.557522 6.7609453 -33.932498 -166.50101 -414.98024 0 16405 -414.98066 -414.98066 39.634857 61.141045 36.257821 21.505704 -414.98066 0 Loop time of 0.0488849 on 1 procs for 29 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.976055756 -414.980658876 -414.980658876 Force two-norm initial, final = 0.518185 0.0974257 Force max component initial, final = 0.458797 0.073908 Final line search alpha, max atom move = 1.26985e-06 9.38519e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030984 | 0.030984 | 0.030984 | 0.0 | 63.38 Neigh | 0.012813 | 0.012813 | 0.012813 | 0.0 | 26.21 Comm | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 3.95 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003105 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 35 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16405 -414.92858 -414.92858 157.14577 -44.039618 126.62763 388.84929 -414.92858 0 16421 -414.93174 -414.93174 51.505703 80.949753 45.144147 28.423209 -414.93174 0 Loop time of 0.0412068 on 1 procs for 16 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928584954 -414.931735785 -414.931735785 Force two-norm initial, final = 0.517212 0.137099 Force max component initial, final = 0.469844 0.097872 Final line search alpha, max atom move = 3.89764e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0301 | 0.0301 | 0.0301 | 0.0 | 73.05 Neigh | 0.0063753 | 0.0063753 | 0.0063753 | 0.0 | 15.47 Comm | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003318 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16421 -414.88361 -414.88361 212.26704 73.788339 122.46868 440.5441 -414.88361 0 16440 -414.88979 -414.88979 94.93308 -5.105544 11.793941 278.11084 -414.88979 0 Loop time of 0.045908 on 1 procs for 19 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.883610815 -414.889794776 -414.889794776 Force two-norm initial, final = 0.591267 0.345285 Force max component initial, final = 0.532448 0.336157 Final line search alpha, max atom move = 5.38466e-08 1.81009e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030377 | 0.030377 | 0.030377 | 0.0 | 66.17 Neigh | 0.010662 | 0.010662 | 0.010662 | 0.0 | 23.23 Comm | 0.001662 | 0.001662 | 0.001662 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.00316 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16440 -414.88981 -414.88981 94.451987 -5.1424273 11.069962 277.42843 -414.88981 0 16441 -414.88981 -414.88981 94.451987 -5.1424273 11.069962 277.42843 -414.88981 0 Loop time of 0.0222399 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.889809951 -414.889809951 -414.889809951 Force two-norm initial, final = 0.344535 0.344535 Force max component initial, final = 0.335419 0.335419 Final line search alpha, max atom move = 5.68646e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018953 | 0.018953 | 0.018953 | 0.0 | 85.22 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.18 Comm | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001931 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16441 -414.85349 -414.85349 306.40137 114.98078 79.969243 724.25408 -414.85349 0 16460 -414.86035 -414.86035 9.61639 38.126883 -15.783894 6.5061812 -414.86035 0 Loop time of 0.0565741 on 1 procs for 19 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85349331 -414.860354775 -414.860354775 Force two-norm initial, final = 0.905628 0.0998889 Force max component initial, final = 0.875645 0.0461362 Final line search alpha, max atom move = 1.00185e-06 4.62216e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036281 | 0.036281 | 0.036281 | 0.0 | 64.13 Neigh | 0.014199 | 0.014199 | 0.014199 | 0.0 | 25.10 Comm | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.00397 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 28 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16460 -414.83819 -414.83819 237.59265 216.49022 49.146804 447.14093 -414.83819 0 16500 -414.8536 -414.8536 64.737966 57.007282 72.606022 64.600593 -414.8536 0 16527 -414.85693 -414.85693 -91.751519 -17.901164 -144.62832 -112.72507 -414.85693 0 Loop time of 0.112345 on 1 procs for 67 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.838191711 -414.856934517 -414.856934517 Force two-norm initial, final = 0.63304 0.227925 Force max component initial, final = 0.540955 0.175142 Final line search alpha, max atom move = 2.32351e-07 4.06943e-08 Iterations, force evaluations = 67 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073558 | 0.073558 | 0.073558 | 0.0 | 65.47 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 24.07 Comm | 0.0041196 | 0.0041196 | 0.0041196 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.08 Other | | 0.007516 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16527 -414.85251 -414.85251 98.639169 141.45303 -89.678031 244.14251 -414.85251 0 16553 -414.85596 -414.85596 26.616657 26.480334 -4.195217 57.564853 -414.85596 0 Loop time of 0.0515978 on 1 procs for 26 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.852510144 -414.855961771 -414.855961771 Force two-norm initial, final = 0.378044 0.107344 Force max component initial, final = 0.295596 0.0696905 Final line search alpha, max atom move = 5.47377e-07 3.8147e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033472 | 0.033472 | 0.033472 | 0.0 | 64.87 Neigh | 0.012936 | 0.012936 | 0.012936 | 0.0 | 25.07 Comm | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003236 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16553 -414.85938 -414.85938 167.95427 149.62354 36.333221 317.90605 -414.85938 0 16600 -414.86832 -414.86832 61.522681 -338.00021 326.94109 195.62717 -414.86832 0 16607 -414.87031 -414.87031 13.309283 -34.668572 42.063637 32.532785 -414.87031 0 Loop time of 0.088547 on 1 procs for 54 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859375128 -414.870310617 -414.870310617 Force two-norm initial, final = 0.438469 0.0842606 Force max component initial, final = 0.384993 0.0509657 Final line search alpha, max atom move = 1.49697e-06 7.62939e-08 Iterations, force evaluations = 54 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061519 | 0.061519 | 0.061519 | 0.0 | 69.48 Neigh | 0.017758 | 0.017758 | 0.017758 | 0.0 | 20.06 Comm | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 3.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.12 Other | | 0.00609 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16607 -414.87758 -414.87758 88.044331 34.205816 61.588048 168.33913 -414.87758 0 16656 -414.87934 -414.87934 1.3820369 1.6071082 1.3336343 1.2053683 -414.87934 0 Loop time of 0.089365 on 1 procs for 49 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.877577212 -414.879337501 -414.879337501 Force two-norm initial, final = 0.225921 0.0244909 Force max component initial, final = 0.203921 0.00448835 Final line search alpha, max atom move = 1.52588e-05 6.84867e-08 Iterations, force evaluations = 49 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05816 | 0.05816 | 0.05816 | 0.0 | 65.08 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 24.37 Comm | 0.0033801 | 0.0033801 | 0.0033801 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.07 Other | | 0.005981 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16656 -414.88405 -414.88405 34.44414 36.05439 7.2128175 60.065212 -414.88405 0 16657 -414.88405 -414.88405 34.44414 36.05439 7.2128175 60.065212 -414.88405 0 Loop time of 0.0143251 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884048955 -414.884048955 -414.884048955 Force two-norm initial, final = 0.0900112 0.0900112 Force max component initial, final = 0.07277 0.07277 Final line search alpha, max atom move = 1.04843e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012113 | 0.012113 | 0.012113 | 0.0 | 84.55 Neigh | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 4.75 Comm | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001083 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16657 -414.88387 -414.88387 33.325162 39.129681 2.70518 58.140626 -414.88387 0 16658 -414.88387 -414.88387 33.325162 39.129681 2.70518 58.140626 -414.88387 0 Loop time of 0.0177488 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88387349 -414.88387349 -414.88387349 Force two-norm initial, final = 0.0895907 0.0895907 Force max component initial, final = 0.0704383 0.0704383 Final line search alpha, max atom move = 1.08313e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014723 | 0.014723 | 0.014723 | 0.0 | 82.95 Neigh | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 5.63 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001478 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16658 -414.87882 -414.87882 -1.6871959 10.55196 -12.134032 -3.479516 -414.87882 0 16660 -414.87882 -414.87882 13.134877 -1.4638675 26.521567 14.34693 -414.87882 0 Loop time of 0.019906 on 1 procs for 2 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87881698 -414.878818617 -414.878818617 Force two-norm initial, final = 0.0315088 0.0439023 Force max component initial, final = 0.0147006 0.0321322 Final line search alpha, max atom move = 3.35612e-06 1.07839e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017478 | 0.017478 | 0.017478 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001843 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16660 -414.87084 -414.87084 -57.511805 -60.306162 -0.15392451 -112.07533 -414.87084 0 16700 -414.87182 -414.87182 16.734816 -4.3481548 36.957636 17.594968 -414.87182 0 16701 -414.87182 -414.87182 16.734816 -4.3481548 36.957636 17.594968 -414.87182 0 Loop time of 0.0635531 on 1 procs for 41 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87084488 -414.871820227 -414.871820227 Force two-norm initial, final = 0.160211 0.0845505 Force max component initial, final = 0.135778 0.0447661 Final line search alpha, max atom move = 1.42122e-06 6.36226e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044531 | 0.044531 | 0.044531 | 0.0 | 70.07 Neigh | 0.012301 | 0.012301 | 0.012301 | 0.0 | 19.36 Comm | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 3.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.004294 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16701 -414.86437 -414.86437 -94.999517 -97.352964 -4.1400028 -183.50558 -414.86437 0 16714 -414.86522 -414.86522 25.698039 -21.162452 78.935509 19.321061 -414.86522 0 Loop time of 0.0312932 on 1 procs for 13 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864367375 -414.865224338 -414.865224338 Force two-norm initial, final = 0.268638 0.105641 Force max component initial, final = 0.222284 0.0955949 Final line search alpha, max atom move = 7.98096e-07 7.62939e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023678 | 0.023678 | 0.023678 | 0.0 | 75.67 Neigh | 0.0043623 | 0.0043623 | 0.0043623 | 0.0 | 13.94 Comm | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002156 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16714 -414.86213 -414.86213 -129.54139 -152.5906 23.390659 -259.42424 -414.86213 0 16748 -414.86409 -414.86409 12.987057 21.81563 4.9350546 12.210487 -414.86409 0 Loop time of 0.0645709 on 1 procs for 34 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862129708 -414.864088911 -414.864088911 Force two-norm initial, final = 0.377323 0.0543151 Force max component initial, final = 0.314178 0.0264156 Final line search alpha, max atom move = 2.30134e-06 6.07913e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043193 | 0.043193 | 0.043193 | 0.0 | 66.89 Neigh | 0.014747 | 0.014747 | 0.014747 | 0.0 | 22.84 Comm | 0.0023503 | 0.0023503 | 0.0023503 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004229 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16748 -414.87 -414.87 -183.13415 -145.89702 -63.021695 -340.48374 -414.87 0 16756 -414.87176 -414.87176 51.078404 68.049347 -25.860619 111.04649 -414.87176 0 Loop time of 0.0390141 on 1 procs for 8 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869996548 -414.871755902 -414.871755902 Force two-norm initial, final = 0.468875 0.170392 Force max component initial, final = 0.412207 0.134457 Final line search alpha, max atom move = 2.83711e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028179 | 0.028179 | 0.028179 | 0.0 | 72.23 Neigh | 0.0065322 | 0.0065322 | 0.0065322 | 0.0 | 16.74 Comm | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002939 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16756 -414.88707 -414.88707 -158.9503 -98.064926 -101.68244 -277.10354 -414.88707 0 16784 -414.8934 -414.8934 33.445574 44.99193 21.327972 34.016819 -414.8934 0 Loop time of 0.067822 on 1 procs for 28 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887066547 -414.893404059 -414.893404059 Force two-norm initial, final = 0.407883 0.0920523 Force max component initial, final = 0.335336 0.0544226 Final line search alpha, max atom move = 1.40188e-06 7.62939e-08 Iterations, force evaluations = 28 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045704 | 0.045704 | 0.045704 | 0.0 | 67.39 Neigh | 0.014869 | 0.014869 | 0.014869 | 0.0 | 21.92 Comm | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004805 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16784 -414.9208 -414.9208 -153.27818 -37.864663 -64.483503 -357.48637 -414.9208 0 16800 -414.92517 -414.92517 -373.63282 -271.33028 -291.40962 -558.15858 -414.92517 0 16818 -414.92855 -414.92855 -68.237338 -138.78487 -32.894648 -33.032502 -414.92855 0 Loop time of 0.0665669 on 1 procs for 34 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920796221 -414.928547795 -414.928547795 Force two-norm initial, final = 0.466856 0.182459 Force max component initial, final = 0.432396 0.167732 Final line search alpha, max atom move = 4.68806e-07 7.86337e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044331 | 0.044331 | 0.044331 | 0.0 | 66.60 Neigh | 0.01522 | 0.01522 | 0.01522 | 0.0 | 22.86 Comm | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 3.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.07 Other | | 0.004541 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 35 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16818 -414.96478 -414.96478 -213.4427 -102.49235 -133.62663 -404.20913 -414.96478 0 16827 -414.96704 -414.96704 23.590178 17.747359 21.711403 31.311773 -414.96704 0 Loop time of 0.0332129 on 1 procs for 9 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.964781073 -414.967039916 -414.967039916 Force two-norm initial, final = 0.545915 0.0850595 Force max component initial, final = 0.488693 0.037861 Final line search alpha, max atom move = 1.07392e-06 4.06595e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024184 | 0.024184 | 0.024184 | 0.0 | 72.81 Neigh | 0.0054047 | 0.0054047 | 0.0054047 | 0.0 | 16.27 Comm | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002501 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16827 -415.00226 -415.00226 -113.96672 76.580486 -96.335575 -322.14509 -415.00226 0 16866 -415.0106 -415.0106 42.821857 61.780877 -36.944176 103.62887 -415.0106 0 Loop time of 0.086355 on 1 procs for 39 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.002263882 -415.010602619 -415.010602619 Force two-norm initial, final = 0.440182 0.157901 Force max component initial, final = 0.389313 0.125301 Final line search alpha, max atom move = 3.04442e-07 3.8147e-08 Iterations, force evaluations = 39 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054044 | 0.054044 | 0.054044 | 0.0 | 62.58 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 26.79 Comm | 0.0032632 | 0.0032632 | 0.0032632 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.005846 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16866 -415.04582 -415.04582 -128.00116 63.773524 -174.07016 -273.70685 -415.04582 0 16895 -415.05441 -415.05441 4.3632347 34.398354 4.1411774 -25.449827 -415.05441 0 Loop time of 0.0587709 on 1 procs for 29 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045821379 -415.054405795 -415.054405795 Force two-norm initial, final = 0.420419 0.0858144 Force max component initial, final = 0.330606 0.0415008 Final line search alpha, max atom move = 9.53674e-07 3.95782e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039287 | 0.039287 | 0.039287 | 0.0 | 66.85 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 22.87 Comm | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003896 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16895 -415.09033 -415.09033 -226.0003 -75.053961 -148.94205 -454.00489 -415.09033 0 16900 -415.09154 -415.09154 3.923385 -439.8567 -128.20665 579.8335 -415.09154 0 16906 -415.09244 -415.09244 19.787955 -5.0861219 12.304651 52.145337 -415.09244 0 Loop time of 0.0323589 on 1 procs for 11 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090327245 -415.092444983 -415.092444983 Force two-norm initial, final = 0.59906 0.0923782 Force max component initial, final = 0.548079 0.0629686 Final line search alpha, max atom move = 1.21162e-06 7.62939e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023104 | 0.023104 | 0.023104 | 0.0 | 71.40 Neigh | 0.0060823 | 0.0060823 | 0.0060823 | 0.0 | 18.80 Comm | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 3.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002069 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16906 -415.12111 -415.12111 -261.36429 -242.6683 -157.8907 -383.53386 -415.12111 0 16941 -415.13522 -415.13522 34.394318 69.805714 2.5324334 30.844808 -415.13522 0 Loop time of 0.0755339 on 1 procs for 35 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121107216 -415.135224852 -415.135224852 Force two-norm initial, final = 0.604822 0.115239 Force max component initial, final = 0.462813 0.0841562 Final line search alpha, max atom move = 4.51328e-07 3.79821e-08 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050292 | 0.050292 | 0.050292 | 0.0 | 66.58 Neigh | 0.017216 | 0.017216 | 0.017216 | 0.0 | 22.79 Comm | 0.0026941 | 0.0026941 | 0.0026941 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.005274 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16941 -415.16411 -415.16411 -298.21246 -280.06093 -170.89294 -443.6835 -415.16411 0 16949 -415.16746 -415.16746 53.072577 129.29511 -84.511508 114.43413 -415.16746 0 Loop time of 0.0356312 on 1 procs for 8 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.164105665 -415.167463125 -415.167463125 Force two-norm initial, final = 0.687121 0.258146 Force max component initial, final = 0.534984 0.155846 Final line search alpha, max atom move = 1.22387e-07 1.90735e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026405 | 0.026405 | 0.026405 | 0.0 | 74.11 Neigh | 0.0055411 | 0.0055411 | 0.0055411 | 0.0 | 15.55 Comm | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002527 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16949 -415.18966 -415.18966 -268.79575 -259.77277 -245.12902 -301.48544 -415.18966 0 16996 -415.20737 -415.20737 21.142677 29.236759 18.089522 16.101749 -415.20737 0 Loop time of 0.0907521 on 1 procs for 47 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189662035 -415.207374577 -415.207374577 Force two-norm initial, final = 0.58708 0.0783726 Force max component initial, final = 0.363323 0.0352054 Final line search alpha, max atom move = 1.08355e-06 3.8147e-08 Iterations, force evaluations = 47 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061883 | 0.061883 | 0.061883 | 0.0 | 68.19 Neigh | 0.019087 | 0.019087 | 0.019087 | 0.0 | 21.03 Comm | 0.0031424 | 0.0031424 | 0.0031424 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.09 Other | | 0.006559 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 41 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16996 -415.22459 -415.22459 -208.41365 -272.54721 -76.658082 -276.03565 -415.22459 0 17000 -415.22626 -415.22626 61.203315 84.645014 188.78532 -89.820385 -415.22626 0 17002 -415.22626 -415.22626 23.738741 42.961577 133.64671 -105.39206 -415.22626 0 Loop time of 0.028677 on 1 procs for 6 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.224586423 -415.226263875 -415.226263875 Force two-norm initial, final = 0.489241 0.230435 Force max component initial, final = 0.33243 0.160908 Final line search alpha, max atom move = 1.18536e-07 1.90735e-08 Iterations, force evaluations = 6 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024081 | 0.024081 | 0.024081 | 0.0 | 83.97 Neigh | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 4.81 Comm | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 2.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002366 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17002 -415.2301 -415.2301 -29.896688 -47.696258 129.72127 -171.71507 -415.2301 0 17004 -415.23016 -415.23016 78.201533 72.93847 104.25128 57.414846 -415.23016 0 Loop time of 0.014957 on 1 procs for 2 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.230100436 -415.230159192 -415.230159192 Force two-norm initial, final = 0.280061 0.190423 Force max component initial, final = 0.206729 0.125464 Final line search alpha, max atom move = 2.10552e-07 2.64167e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012759 | 0.012759 | 0.012759 | 0.0 | 85.31 Neigh | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 4.67 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001075 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17004 -415.22125 -415.22125 211.41596 221.40352 191.88999 220.95438 -415.22125 0 17007 -415.22126 -415.22126 43.445872 50.465792 27.409944 52.461879 -415.22126 0 Loop time of 0.030936 on 1 procs for 3 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.221247567 -415.221255075 -415.221255075 Force two-norm initial, final = 0.453177 0.137682 Force max component initial, final = 0.26651 0.0631591 Final line search alpha, max atom move = 6.03982e-07 3.8147e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023965 | 0.023965 | 0.023965 | 0.0 | 77.47 Neigh | 0.0032582 | 0.0032582 | 0.0032582 | 0.0 | 10.53 Comm | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.11 Other | | 0.002684 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3671 ave 3671 max 3671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17007 -415.20364 -415.20364 295.07428 322.86438 182.29609 380.06237 -415.20364 0 17015 -415.20572 -415.20572 14.377551 40.501342 22.550326 -19.919015 -415.20572 0 Loop time of 0.0307651 on 1 procs for 8 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.203641623 -415.205717878 -415.205717878 Force two-norm initial, final = 0.659093 0.0940656 Force max component initial, final = 0.457595 0.0487738 Final line search alpha, max atom move = 8.51965e-07 4.15536e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022156 | 0.022156 | 0.022156 | 0.0 | 72.02 Neigh | 0.0053198 | 0.0053198 | 0.0053198 | 0.0 | 17.29 Comm | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.00225 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17015 -415.1858 -415.1858 290.85843 288.5306 200.62575 383.41893 -415.1858 0 17023 -415.18784 -415.18784 31.860771 122.35795 -27.890037 1.1144052 -415.18784 0 Loop time of 0.031369 on 1 procs for 8 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185798394 -415.187836945 -415.187836945 Force two-norm initial, final = 0.636621 0.176352 Force max component initial, final = 0.461815 0.147434 Final line search alpha, max atom move = 2.58739e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022652 | 0.022652 | 0.022652 | 0.0 | 72.21 Neigh | 0.005357 | 0.005357 | 0.005357 | 0.0 | 17.08 Comm | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002279 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17023 -415.16963 -415.16963 276.04986 271.32685 143.97909 412.84365 -415.16963 0 17038 -415.17198 -415.17198 20.407105 -10.900827 24.734578 47.387565 -415.17198 0 Loop time of 0.0396018 on 1 procs for 15 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169631387 -415.171978048 -415.171978048 Force two-norm initial, final = 0.627486 0.0832636 Force max component initial, final = 0.497455 0.0570989 Final line search alpha, max atom move = 1.455e-06 8.30787e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026599 | 0.026599 | 0.026599 | 0.0 | 67.17 Neigh | 0.0089705 | 0.0089705 | 0.0089705 | 0.0 | 22.65 Comm | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002627 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17038 -415.15605 -415.15605 218.97695 47.497155 174.95362 434.48009 -415.15605 0 17054 -415.15885 -415.15885 34.219372 31.383432 33.774659 37.500025 -415.15885 0 Loop time of 0.0440218 on 1 procs for 16 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156047948 -415.158850154 -415.158850154 Force two-norm initial, final = 0.576984 0.0898707 Force max component initial, final = 0.523722 0.0451911 Final line search alpha, max atom move = 7.13371e-07 3.2238e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030365 | 0.030365 | 0.030365 | 0.0 | 68.98 Neigh | 0.0089798 | 0.0089798 | 0.0089798 | 0.0 | 20.40 Comm | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.003112 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17054 -415.14754 -415.14754 190.64625 46.917844 150.27242 374.74848 -415.14754 0 17063 -415.1491 -415.1491 106.59036 154.96466 115.26631 49.540105 -415.1491 0 Loop time of 0.0306799 on 1 procs for 9 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147544857 -415.149100365 -415.149100365 Force two-norm initial, final = 0.498909 0.258015 Force max component initial, final = 0.451867 0.186936 Final line search alpha, max atom move = 9.45686e-08 1.76783e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022233 | 0.022233 | 0.022233 | 0.0 | 72.47 Neigh | 0.0052016 | 0.0052016 | 0.0052016 | 0.0 | 16.95 Comm | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002214 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17063 -415.14288 -415.14288 227.85055 163.2192 191.2072 329.12525 -415.14288 0 17066 -415.1429 -415.1429 26.287378 -21.658426 -2.6979548 103.21851 -415.1429 0 Loop time of 0.025316 on 1 procs for 3 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14288447 -415.142901753 -415.142901753 Force two-norm initial, final = 0.509911 0.163411 Force max component initial, final = 0.396931 0.124499 Final line search alpha, max atom move = 3.06404e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019357 | 0.019357 | 0.019357 | 0.0 | 76.46 Neigh | 0.0030603 | 0.0030603 | 0.0030603 | 0.0 | 12.09 Comm | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.00204 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17066 -415.14101 -415.14101 122.11841 -3.1479259 32.527712 336.97543 -415.14101 0 17070 -415.14113 -415.14113 55.419054 52.390426 51.437281 62.429456 -415.14113 0 Loop time of 0.0323169 on 1 procs for 4 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141012669 -415.14112891 -415.14112891 Force two-norm initial, final = 0.42636 0.168076 Force max component initial, final = 0.406509 0.0752866 Final line search alpha, max atom move = 2.53345e-07 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02379 | 0.02379 | 0.02379 | 0.0 | 73.61 Neigh | 0.004688 | 0.004688 | 0.004688 | 0.0 | 14.51 Comm | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002747 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17070 -415.14386 -415.14386 123.2913 86.413594 44.685984 238.77433 -415.14386 0 17071 -415.14386 -415.14386 123.2913 86.413594 44.685984 238.77433 -415.14386 0 Loop time of 0.0230062 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143857404 -415.143857404 -415.143857404 Force two-norm initial, final = 0.34088 0.34088 Force max component initial, final = 0.288074 0.288074 Final line search alpha, max atom move = 6.62103e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019052 | 0.019052 | 0.019052 | 0.0 | 82.81 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 4.81 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.002121 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17071 -415.15079 -415.15079 157.92334 125.12831 -3.8601128 352.50183 -415.15079 0 17072 -415.15079 -415.15079 157.92334 125.12831 -3.8601128 352.50183 -415.15079 0 Loop time of 0.021008 on 1 procs for 1 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150794461 -415.150794461 -415.150794461 Force two-norm initial, final = 0.476266 0.476266 Force max component initial, final = 0.425283 0.425283 Final line search alpha, max atom move = 4.48489e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017293 | 0.017293 | 0.017293 | 0.0 | 82.32 Neigh | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 6.16 Comm | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001787 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17072 -415.16098 -415.16098 148.5447 141.2511 -90.87176 395.25477 -415.16098 0 17081 -415.16436 -415.16436 96.190384 106.21598 -33.324754 215.67992 -415.16436 0 Loop time of 0.0292158 on 1 procs for 9 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160981129 -415.164355094 -415.164355094 Force two-norm initial, final = 0.542513 0.325964 Force max component initial, final = 0.476863 0.260175 Final line search alpha, max atom move = 6.99959e-08 1.82112e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022592 | 0.022592 | 0.022592 | 0.0 | 77.33 Neigh | 0.0032101 | 0.0032101 | 0.0032101 | 0.0 | 10.99 Comm | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002435 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17081 -415.17646 -415.17646 22.502425 53.713482 -151.83344 165.62723 -415.17646 0 17090 -415.17787 -415.17787 45.541974 70.904997 -43.517941 109.23887 -415.17787 0 Loop time of 0.0328159 on 1 procs for 9 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176462402 -415.177866569 -415.177866569 Force two-norm initial, final = 0.305176 0.18709 Force max component initial, final = 0.19984 0.131783 Final line search alpha, max atom move = 3.08607e-07 4.06693e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025125 | 0.025125 | 0.025125 | 0.0 | 76.56 Neigh | 0.0040536 | 0.0040536 | 0.0040536 | 0.0 | 12.35 Comm | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.00251 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17090 -415.18903 -415.18903 -97.055885 -93.682169 -177.26976 -20.215729 -415.18903 0 17097 -415.19 -415.19 -67.609949 -64.067394 -60.067983 -78.69447 -415.19 0 Loop time of 0.0259299 on 1 procs for 7 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189028814 -415.189998902 -415.189998902 Force two-norm initial, final = 0.268711 0.152036 Force max component initial, final = 0.213883 0.0949298 Final line search alpha, max atom move = 5.99182e-07 5.68803e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020063 | 0.020063 | 0.020063 | 0.0 | 77.37 Neigh | 0.003058 | 0.003058 | 0.003058 | 0.0 | 11.79 Comm | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.16 Other | | 0.00193 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17097 -415.19942 -415.19942 -263.86688 -340.4695 -189.1958 -261.93535 -415.19942 0 17100 -415.19975 -415.19975 291.65436 386.19418 214.51313 274.25578 -415.19975 0 17135 -415.20172 -415.20172 60.169955 19.901321 99.644295 60.964249 -415.20172 0 Loop time of 0.0623271 on 1 procs for 38 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.199418137 -415.201722314 -415.201722314 Force two-norm initial, final = 0.575566 0.143809 Force max component initial, final = 0.410773 0.120175 Final line search alpha, max atom move = 4.94435e-07 5.94187e-08 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043165 | 0.043165 | 0.043165 | 0.0 | 69.26 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 20.18 Comm | 0.0022967 | 0.0022967 | 0.0022967 | 0.0 | 3.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.09 Other | | 0.004208 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17135 -415.20904 -415.20904 -131.9476 -284.70017 5.3833731 -116.52602 -415.20904 0 17138 -415.20914 -415.20914 4.3482063 -31.086148 35.395479 8.7352881 -415.20914 0 Loop time of 0.0171161 on 1 procs for 3 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20903765 -415.209136177 -415.209136177 Force two-norm initial, final = 0.37735 0.0895438 Force max component initial, final = 0.343337 0.0426715 Final line search alpha, max atom move = 8.93969e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015297 | 0.015297 | 0.015297 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001361 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17138 -415.21238 -415.21238 -89.238594 -206.5341 16.268549 -77.450227 -415.21238 0 17140 -415.21244 -415.21244 62.406449 -7.3079105 127.57127 66.955983 -415.21244 0 Loop time of 0.01419 on 1 procs for 2 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.212376758 -415.212435639 -415.212435639 Force two-norm initial, final = 0.284839 0.200499 Force max component initial, final = 0.249025 0.153784 Final line search alpha, max atom move = 2.35983e-07 3.62904e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012694 | 0.012694 | 0.012694 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001105 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17140 -415.20974 -415.20974 128.59743 58.404595 198.19227 129.19542 -415.20974 0 17141 -415.20974 -415.20974 128.59743 58.404595 198.19227 129.19542 -415.20974 0 Loop time of 0.021297 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20974041 -415.20974041 -415.20974041 Force two-norm initial, final = 0.303666 0.303666 Force max component initial, final = 0.238919 0.238919 Final line search alpha, max atom move = 7.98325e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018622 | 0.018622 | 0.018622 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.002057 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17141 -415.1983 -415.1983 336.95228 334.32661 340.85501 335.67521 -415.1983 0 17143 -415.19831 -415.19831 -12.273501 -17.735798 -12.375045 -6.7096606 -415.19831 0 Loop time of 0.0143981 on 1 procs for 2 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.198295012 -415.198309722 -415.198309722 Force two-norm initial, final = 0.703756 0.0317441 Force max component initial, final = 0.410897 0.021387 Final line search alpha, max atom move = 3.05176e-05 6.5268e-07 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01175 | 0.01175 | 0.01175 | 0.0 | 81.61 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 7.29 Comm | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.11 Other | | 0.001139 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17143 -415.17605 -415.17605 261.69511 332.0677 161.41322 291.60443 -415.17605 0 17160 -415.17767 -415.17767 54.97548 -24.276941 115.98208 73.2213 -415.17767 0 Loop time of 0.0454662 on 1 procs for 17 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176052354 -415.177665988 -415.177665988 Force two-norm initial, final = 0.579744 0.170686 Force max component initial, final = 0.400492 0.13994 Final line search alpha, max atom move = 2.56559e-07 3.5903e-08 Iterations, force evaluations = 17 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035185 | 0.035185 | 0.035185 | 0.0 | 77.39 Neigh | 0.0049551 | 0.0049551 | 0.0049551 | 0.0 | 10.90 Comm | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.003803 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17160 -415.14649 -415.14649 324.3871 271.06252 290.90534 411.19344 -415.14649 0 17162 -415.1465 -415.1465 53.858387 9.391595 25.241721 126.94185 -415.1465 0 Loop time of 0.0165789 on 1 procs for 2 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146486963 -415.146504231 -415.146504231 Force two-norm initial, final = 0.70627 0.216995 Force max component initial, final = 0.496061 0.153174 Final line search alpha, max atom move = 2.49044e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013421 | 0.013421 | 0.013421 | 0.0 | 80.95 Neigh | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 8.40 Comm | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.00124 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17162 -415.10392 -415.10392 280.73943 187.46698 180.62156 474.12974 -415.10392 0 17177 -415.11276 -415.11276 36.789747 9.4592104 14.210822 86.699207 -415.11276 0 Loop time of 0.037946 on 1 procs for 15 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.103920621 -415.112757655 -415.112757655 Force two-norm initial, final = 0.714461 0.12571 Force max component initial, final = 0.572194 0.104645 Final line search alpha, max atom move = 7.29073e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023918 | 0.023918 | 0.023918 | 0.0 | 63.03 Neigh | 0.010147 | 0.010147 | 0.010147 | 0.0 | 26.74 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002434 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17177 -415.0668 -415.0668 215.12247 61.890655 155.55556 427.9212 -415.0668 0 17199 -415.0726 -415.0726 14.837043 -18.639453 18.527149 44.623431 -415.0726 0 Loop time of 0.054832 on 1 procs for 22 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066797893 -415.072597035 -415.072597035 Force two-norm initial, final = 0.584221 0.0799478 Force max component initial, final = 0.516623 0.0538703 Final line search alpha, max atom move = 1.42083e-06 7.65404e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034753 | 0.034753 | 0.034753 | 0.0 | 63.38 Neigh | 0.014187 | 0.014187 | 0.014187 | 0.0 | 25.87 Comm | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.11 Other | | 0.003749 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17199 -415.02287 -415.02287 150.24245 -74.714029 142.4844 382.95698 -415.02287 0 17200 -415.02289 -415.02289 -197.90761 -306.28908 -202.48312 -84.950635 -415.02289 0 17209 -415.02532 -415.02532 24.170111 -26.452296 26.299126 72.663504 -415.02532 0 Loop time of 0.0284851 on 1 procs for 10 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.022870793 -415.025324896 -415.025324896 Force two-norm initial, final = 0.526344 0.137418 Force max component initial, final = 0.462495 0.0877425 Final line search alpha, max atom move = 4.34761e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019733 | 0.019733 | 0.019733 | 0.0 | 69.28 Neigh | 0.0057361 | 0.0057361 | 0.0057361 | 0.0 | 20.14 Comm | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 3.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.001896 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17209 -414.97266 -414.97266 130.16919 -147.91556 131.90807 406.51507 -414.97266 0 17219 -414.976 -414.976 14.475502 -38.204886 12.637182 68.994211 -414.976 0 Loop time of 0.034256 on 1 procs for 10 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.972656292 -414.976003628 -414.976003628 Force two-norm initial, final = 0.56269 0.151452 Force max component initial, final = 0.491068 0.0833257 Final line search alpha, max atom move = 4.57806e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025217 | 0.025217 | 0.025217 | 0.0 | 73.61 Neigh | 0.0051157 | 0.0051157 | 0.0051157 | 0.0 | 14.93 Comm | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002733 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17219 -414.92462 -414.92462 132.28826 -137.01136 101.55849 432.31765 -414.92462 0 17264 -414.93434 -414.93434 10.22591 16.760482 -23.408069 37.325316 -414.93434 0 Loop time of 0.086122 on 1 procs for 45 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924621015 -414.934339434 -414.934339434 Force two-norm initial, final = 0.576962 0.0700215 Force max component initial, final = 0.522388 0.0450818 Final line search alpha, max atom move = 1.69234e-06 7.62939e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055679 | 0.055679 | 0.055679 | 0.0 | 64.65 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 24.48 Comm | 0.0031905 | 0.0031905 | 0.0031905 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.09 Other | | 0.006088 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17264 -414.89176 -414.89176 188.78443 42.445143 53.613132 470.29502 -414.89176 0 17292 -414.8957 -414.8957 55.410763 52.526034 54.048817 59.657437 -414.8957 0 Loop time of 0.062299 on 1 procs for 28 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.891761266 -414.895697613 -414.895697613 Force two-norm initial, final = 0.590557 0.121833 Force max component initial, final = 0.568506 0.0720918 Final line search alpha, max atom move = 5.29145e-07 3.8147e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040437 | 0.040437 | 0.040437 | 0.0 | 64.91 Neigh | 0.015463 | 0.015463 | 0.015463 | 0.0 | 24.82 Comm | 0.0022535 | 0.0022535 | 0.0022535 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004096 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17292 -414.89614 -414.89614 37.158492 50.72865 26.500083 34.246744 -414.89614 0 17294 -414.89614 -414.89614 14.715647 25.263759 5.4263327 13.456848 -414.89614 0 Loop time of 0.0177779 on 1 procs for 2 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896135444 -414.89613677 -414.89613677 Force two-norm initial, final = 0.0892615 0.0519448 Force max component initial, final = 0.0613457 0.0305517 Final line search alpha, max atom move = 2.49721e-06 7.62939e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01574 | 0.01574 | 0.01574 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001533 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17294 -414.86563 -414.86563 235.4199 165.4763 74.88284 465.90055 -414.86563 0 17300 -414.86711 -414.86711 -395.4522 -501.34207 -655.83 -29.184524 -414.86711 0 17322 -414.871 -414.871 27.124557 33.261114 8.7244744 39.388083 -414.871 0 Loop time of 0.0602839 on 1 procs for 28 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86563188 -414.870996837 -414.870996837 Force two-norm initial, final = 0.618448 0.0877449 Force max component initial, final = 0.563425 0.0476239 Final line search alpha, max atom move = 9.60021e-07 4.57199e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039189 | 0.039189 | 0.039189 | 0.0 | 65.01 Neigh | 0.014796 | 0.014796 | 0.014796 | 0.0 | 24.54 Comm | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.004032 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17322 -414.85675 -414.85675 245.02781 208.85581 71.544217 454.68341 -414.85675 0 17331 -414.85819 -414.85819 77.048566 80.402064 7.6213356 143.1223 -414.85819 0 Loop time of 0.0304949 on 1 procs for 9 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856749891 -414.8581895 -414.8581895 Force two-norm initial, final = 0.62027 0.213835 Force max component initial, final = 0.550173 0.173169 Final line search alpha, max atom move = 1.82756e-07 3.16478e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021168 | 0.021168 | 0.021168 | 0.0 | 69.42 Neigh | 0.006088 | 0.006088 | 0.006088 | 0.0 | 19.96 Comm | 0.001065 | 0.001065 | 0.001065 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002144 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17331 -414.85395 -414.85395 263.48374 237.52873 61.161938 491.76056 -414.85395 0 17400 -414.86172 -414.86172 -47.844458 54.864091 -165.38505 -33.012418 -414.86172 0 17411 -414.86215 -414.86215 10.634818 29.808531 1.9300992 0.16582265 -414.86215 0 Loop time of 0.154102 on 1 procs for 80 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853946839 -414.862148159 -414.862148159 Force two-norm initial, final = 0.674888 0.0535039 Force max component initial, final = 0.595239 0.0360968 Final line search alpha, max atom move = 4.22719e-06 1.52588e-07 Iterations, force evaluations = 80 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093484 | 0.093484 | 0.093484 | 0.0 | 60.66 Neigh | 0.044308 | 0.044308 | 0.044308 | 0.0 | 28.75 Comm | 0.0059447 | 0.0059447 | 0.0059447 | 0.0 | 3.86 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.08 Other | | 0.01022 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 86 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17411 -414.86658 -414.86658 139.93647 142.84441 38.413295 238.5517 -414.86658 0 17444 -414.86902 -414.86902 13.387801 8.0405838 21.246518 10.876302 -414.86902 0 Loop time of 0.062649 on 1 procs for 33 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866584255 -414.869023317 -414.869023317 Force two-norm initial, final = 0.34971 0.0609016 Force max component initial, final = 0.288898 0.0257398 Final line search alpha, max atom move = 2.96404e-06 7.62939e-08 Iterations, force evaluations = 33 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046219 | 0.046219 | 0.046219 | 0.0 | 73.77 Neigh | 0.0095303 | 0.0095303 | 0.0095303 | 0.0 | 15.21 Comm | 0.002125 | 0.002125 | 0.002125 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.10 Other | | 0.004713 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 19 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17444 -414.87548 -414.87548 90.074376 79.788862 40.486309 149.94796 -414.87548 0 17445 -414.87548 -414.87548 90.074376 79.788862 40.486309 149.94796 -414.87548 0 Loop time of 0.014209 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875476289 -414.875476289 -414.875476289 Force two-norm initial, final = 0.220322 0.220322 Force max component initial, final = 0.181636 0.181636 Final line search alpha, max atom move = 2.10018e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011971 | 0.011971 | 0.011971 | 0.0 | 84.25 Neigh | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 4.93 Comm | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001117 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17445 -414.87939 -414.87939 126.77584 118.68655 46.842593 214.79839 -414.87939 0 17487 -414.88303 -414.88303 24.477149 39.055828 -38.390556 72.766175 -414.88303 0 Loop time of 0.0725901 on 1 procs for 42 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.879392635 -414.883034158 -414.883034158 Force two-norm initial, final = 0.311182 0.144179 Force max component initial, final = 0.260192 0.0881477 Final line search alpha, max atom move = 4.32762e-07 3.8147e-08 Iterations, force evaluations = 42 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051348 | 0.051348 | 0.051348 | 0.0 | 70.74 Neigh | 0.013138 | 0.013138 | 0.013138 | 0.0 | 18.10 Comm | 0.0025544 | 0.0025544 | 0.0025544 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.09 Other | | 0.005482 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17487 -414.88254 -414.88254 21.887306 40.272309 -42.440388 67.829998 -414.88254 0 17490 -414.88254 -414.88254 16.142994 33.061881 -43.773338 59.140439 -414.88254 0 Loop time of 0.0227871 on 1 procs for 3 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88253618 -414.882538223 -414.882538223 Force two-norm initial, final = 0.142946 0.134887 Force max component initial, final = 0.0821782 0.0716505 Final line search alpha, max atom move = 5.32404e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018316 | 0.018316 | 0.018316 | 0.0 | 80.38 Neigh | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 9.21 Comm | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.001674 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17490 -414.87705 -414.87705 -12.776977 9.8099896 -55.164 7.02308 -414.87705 0 17492 -414.87709 -414.87709 82.936771 67.853036 118.74785 62.209426 -414.87709 0 Loop time of 0.023576 on 1 procs for 2 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.877052562 -414.877087577 -414.877087577 Force two-norm initial, final = 0.118148 0.205367 Force max component initial, final = 0.0668335 0.143875 Final line search alpha, max atom move = 1.62859e-07 2.34315e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020044 | 0.020044 | 0.020044 | 0.0 | 85.02 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 3.06 Comm | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.00209 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17492 -414.86852 -414.86852 23.090301 18.547794 97.32657 -46.603463 -414.86852 0 17498 -414.86863 -414.86863 46.513104 46.377753 71.198903 21.962656 -414.86863 0 Loop time of 0.0264208 on 1 procs for 6 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868524715 -414.868631274 -414.868631274 Force two-norm initial, final = 0.170933 0.148561 Force max component initial, final = 0.117901 0.0862403 Final line search alpha, max atom move = 4.42334e-07 3.8147e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021612 | 0.021612 | 0.021612 | 0.0 | 81.80 Neigh | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 7.37 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002017 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17498 -414.85988 -414.85988 -48.96515 -33.017284 37.291819 -151.16998 -414.85988 0 17500 -414.85997 -414.85997 -77.25676 -95.263056 -149.46788 12.960662 -414.85997 0 17518 -414.86435 -414.86435 22.901037 27.467693 10.48165 30.753768 -414.86435 0 Loop time of 0.048346 on 1 procs for 20 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859875699 -414.864354328 -414.864354328 Force two-norm initial, final = 0.23583 0.066406 Force max component initial, final = 0.18312 0.0372558 Final line search alpha, max atom move = 2.1282e-06 7.92877e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032953 | 0.032953 | 0.032953 | 0.0 | 68.16 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 21.06 Comm | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 3.57 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003427 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17518 -414.86147 -414.86147 -131.23522 -104.68155 -44.019805 -245.00431 -414.86147 0 17526 -414.86261 -414.86261 48.37539 54.846456 -24.833292 115.113 -414.86261 0 Loop time of 0.029258 on 1 procs for 8 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861466432 -414.862614192 -414.862614192 Force two-norm initial, final = 0.339194 0.167632 Force max component initial, final = 0.296708 0.139423 Final line search alpha, max atom move = 2.73606e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020807 | 0.020807 | 0.020807 | 0.0 | 71.11 Neigh | 0.0054553 | 0.0054553 | 0.0054553 | 0.0 | 18.65 Comm | 0.001009 | 0.001009 | 0.001009 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.12 Other | | 0.001951 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17526 -414.86711 -414.86711 -142.25355 -111.74837 -90.640104 -224.37216 -414.86711 0 17555 -414.8727 -414.8727 40.38569 44.652338 66.899979 9.6047539 -414.8727 0 Loop time of 0.06815 on 1 procs for 29 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867107105 -414.872701874 -414.872701874 Force two-norm initial, final = 0.347532 0.112026 Force max component initial, final = 0.271635 0.0809565 Final line search alpha, max atom move = 9.82992e-07 7.95796e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044966 | 0.044966 | 0.044966 | 0.0 | 65.98 Neigh | 0.01609 | 0.01609 | 0.01609 | 0.0 | 23.61 Comm | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.10 Other | | 0.004524 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17555 -414.88977 -414.88977 -169.60432 -117.88995 -10.080195 -380.84282 -414.88977 0 17577 -414.89419 -414.89419 4.6243371 19.238646 -12.245038 6.8794034 -414.89419 0 Loop time of 0.0463071 on 1 procs for 22 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.889768688 -414.894194504 -414.894194504 Force two-norm initial, final = 0.501922 0.0635755 Force max component initial, final = 0.460851 0.023272 Final line search alpha, max atom move = 1.63918e-06 3.8147e-08 Iterations, force evaluations = 22 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035569 | 0.035569 | 0.035569 | 0.0 | 76.81 Neigh | 0.0057597 | 0.0057597 | 0.0057597 | 0.0 | 12.44 Comm | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003408 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17577 -414.92154 -414.92154 -178.94402 -61.154571 -97.758536 -377.91896 -414.92154 0 17600 -414.9276 -414.9276 -14.651922 -23.59042 5.8530195 -26.218366 -414.9276 0 17630 -414.92981 -414.92981 17.32735 -5.5765505 9.3236353 48.234965 -414.92981 0 Loop time of 0.091362 on 1 procs for 53 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.921535016 -414.929809664 -414.929809664 Force two-norm initial, final = 0.498914 0.0735113 Force max component initial, final = 0.457121 0.0583605 Final line search alpha, max atom move = 1.31496e-06 7.67416e-08 Iterations, force evaluations = 53 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058249 | 0.058249 | 0.058249 | 0.0 | 63.76 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 25.95 Comm | 0.0034027 | 0.0034027 | 0.0034027 | 0.0 | 3.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.005912 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17630 -414.9649 -414.9649 -124.62828 28.42413 -89.465807 -312.84315 -414.9649 0 17651 -414.96908 -414.96908 46.068486 30.67606 48.809589 58.719809 -414.96908 0 Loop time of 0.0513449 on 1 procs for 21 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.964897509 -414.969080324 -414.969080324 Force two-norm initial, final = 0.415428 0.135202 Force max component initial, final = 0.378198 0.0710015 Final line search alpha, max atom move = 5.3727e-07 3.8147e-08 Iterations, force evaluations = 21 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035185 | 0.035185 | 0.035185 | 0.0 | 68.53 Neigh | 0.010789 | 0.010789 | 0.010789 | 0.0 | 21.01 Comm | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003513 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17651 -415.0062 -415.0062 -89.652164 93.189492 -65.836527 -296.30946 -415.0062 0 17700 -415.01305 -415.01305 -260.79459 -287.84294 -260.97583 -233.56501 -415.01305 0 17708 -415.01376 -415.01376 73.812605 75.882978 69.030809 76.524028 -415.01376 0 Loop time of 0.0819359 on 1 procs for 57 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.006197856 -415.013756028 -415.013756028 Force two-norm initial, final = 0.402606 0.161597 Force max component initial, final = 0.358048 0.0925114 Final line search alpha, max atom move = 2.93262e-07 2.71301e-08 Iterations, force evaluations = 57 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057981 | 0.057981 | 0.057981 | 0.0 | 70.76 Neigh | 0.015679 | 0.015679 | 0.015679 | 0.0 | 19.14 Comm | 0.0027745 | 0.0027745 | 0.0027745 | 0.0 | 3.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.09 Other | | 0.005413 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 39 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17708 -415.04852 -415.04852 -93.969377 71.367749 -60.000056 -293.27582 -415.04852 0 17752 -415.0568 -415.0568 72.008185 63.758759 46.085798 106.18 -415.0568 0 Loop time of 0.0816219 on 1 procs for 44 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.048517817 -415.056799092 -415.056799092 Force two-norm initial, final = 0.394839 0.168769 Force max component initial, final = 0.354216 0.128313 Final line search alpha, max atom move = 2.19958e-07 2.82236e-08 Iterations, force evaluations = 44 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055993 | 0.055993 | 0.055993 | 0.0 | 68.60 Neigh | 0.017004 | 0.017004 | 0.017004 | 0.0 | 20.83 Comm | 0.0028553 | 0.0028553 | 0.0028553 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.09 Other | | 0.005695 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17752 -415.09004 -415.09004 -149.91787 -53.754941 -95.348381 -300.6503 -415.09004 0 17778 -415.094 -415.094 16.006197 19.863864 -13.715739 41.870467 -415.094 0 Loop time of 0.0645909 on 1 procs for 26 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09003986 -415.093998035 -415.093998035 Force two-norm initial, final = 0.409912 0.111461 Force max component initial, final = 0.362932 0.0505584 Final line search alpha, max atom move = 7.98922e-07 4.03922e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040175 | 0.040175 | 0.040175 | 0.0 | 62.20 Neigh | 0.017964 | 0.017964 | 0.017964 | 0.0 | 27.81 Comm | 0.0023808 | 0.0023808 | 0.0023808 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004016 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 42 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17778 -415.12132 -415.12132 -256.62245 -223.21826 -168.0728 -378.57629 -415.12132 0 17797 -415.13087 -415.13087 74.158633 85.144636 45.151145 92.180119 -415.13087 0 Loop time of 0.0451961 on 1 procs for 19 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121323493 -415.130868997 -415.130868997 Force two-norm initial, final = 0.601617 0.194568 Force max component initial, final = 0.456834 0.111255 Final line search alpha, max atom move = 1.71439e-07 1.90735e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031942 | 0.031942 | 0.031942 | 0.0 | 70.68 Neigh | 0.0086069 | 0.0086069 | 0.0086069 | 0.0 | 19.04 Comm | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.003085 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17797 -415.15622 -415.15622 -239.13023 -261.27135 -112.07247 -344.04686 -415.15622 0 17800 -415.1569 -415.1569 551.65725 605.5301 311.09393 738.34773 -415.1569 0 17833 -415.16781 -415.16781 55.912333 66.944552 33.668649 67.123798 -415.16781 0 Loop time of 0.0622001 on 1 procs for 36 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156223807 -415.167807398 -415.167807398 Force two-norm initial, final = 0.56356 0.144761 Force max component initial, final = 0.414879 0.0809615 Final line search alpha, max atom move = 4.71174e-07 3.8147e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04387 | 0.04387 | 0.04387 | 0.0 | 70.53 Neigh | 0.01199 | 0.01199 | 0.01199 | 0.0 | 19.28 Comm | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 3.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.00417 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17833 -415.18896 -415.18896 -246.8939 -306.88246 -104.68426 -329.115 -415.18896 0 17877 -415.19781 -415.19781 103.08965 113.67896 139.53593 56.054067 -415.19781 0 Loop time of 0.0951421 on 1 procs for 44 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188960164 -415.19781083 -415.19781083 Force two-norm initial, final = 0.577111 0.245506 Force max component initial, final = 0.39662 0.168036 Final line search alpha, max atom move = 1.13508e-07 1.90735e-08 Iterations, force evaluations = 44 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071776 | 0.071776 | 0.071776 | 0.0 | 75.44 Neigh | 0.012905 | 0.012905 | 0.012905 | 0.0 | 13.56 Comm | 0.0030479 | 0.0030479 | 0.0030479 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.09 Other | | 0.007323 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17877 -415.21094 -415.21094 -102.50248 -160.96175 55.60197 -202.14765 -415.21094 0 17900 -415.22094 -415.22094 -24.621068 -33.343905 -30.542017 -9.9772818 -415.22094 0 17917 -415.22448 -415.22448 75.142808 51.525253 67.06036 106.84281 -415.22448 0 Loop time of 0.0834749 on 1 procs for 40 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210936124 -415.224483793 -415.224483793 Force two-norm initial, final = 0.346611 0.194178 Force max component initial, final = 0.243461 0.128725 Final line search alpha, max atom move = 2.96344e-07 3.8147e-08 Iterations, force evaluations = 40 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055659 | 0.055659 | 0.055659 | 0.0 | 66.68 Neigh | 0.018819 | 0.018819 | 0.018819 | 0.0 | 22.54 Comm | 0.0031524 | 0.0031524 | 0.0031524 | 0.0 | 3.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.07 Other | | 0.005768 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17917 -415.22632 -415.22632 39.384036 -18.80389 73.012518 63.94348 -415.22632 0 17918 -415.22632 -415.22632 39.384036 -18.80389 73.012518 63.94348 -415.22632 0 Loop time of 0.021287 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.226320762 -415.226320762 -415.226320762 Force two-norm initial, final = 0.158992 0.158992 Force max component initial, final = 0.0878984 0.0878984 Final line search alpha, max atom move = 4.33989e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017616 | 0.017616 | 0.017616 | 0.0 | 82.76 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 5.05 Comm | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.13 Other | | 0.001934 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17918 -415.21578 -415.21578 177.62904 134.96714 159.26493 238.65504 -415.21578 0 17919 -415.21578 -415.21578 177.62904 134.96714 159.26493 238.65504 -415.21578 0 Loop time of 0.019721 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.215784672 -415.215784672 -415.215784672 Force two-norm initial, final = 0.396608 0.396608 Force max component initial, final = 0.287312 0.287312 Final line search alpha, max atom move = 6.63859e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016549 | 0.016549 | 0.016549 | 0.0 | 83.91 Neigh | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 4.52 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001688 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17919 -415.19691 -415.19691 423.89334 397.08182 305.69094 568.90725 -415.19691 0 17934 -415.1998 -415.1998 66.426027 37.962815 134.65876 26.656504 -415.1998 0 Loop time of 0.041055 on 1 procs for 15 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196908113 -415.199802936 -415.199802936 Force two-norm initial, final = 0.926062 0.188054 Force max component initial, final = 0.684897 0.162231 Final line search alpha, max atom move = 2.3514e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029544 | 0.029544 | 0.029544 | 0.0 | 71.96 Neigh | 0.0070932 | 0.0070932 | 0.0070932 | 0.0 | 17.28 Comm | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002984 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17934 -415.17902 -415.17902 332.56481 269.58194 302.54544 425.56704 -415.17902 0 17941 -415.18103 -415.18103 94.49699 140.61948 225.34178 -82.470282 -415.18103 0 Loop time of 0.037257 on 1 procs for 7 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.17902126 -415.181028486 -415.181028486 Force two-norm initial, final = 0.721644 0.347582 Force max component initial, final = 0.512586 0.271589 Final line search alpha, max atom move = 7.25458e-08 1.97027e-08 Iterations, force evaluations = 7 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026869 | 0.026869 | 0.026869 | 0.0 | 72.12 Neigh | 0.0062821 | 0.0062821 | 0.0062821 | 0.0 | 16.86 Comm | 0.00124 | 0.00124 | 0.00124 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002833 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17941 -415.16157 -415.16157 329.64233 274.3504 387.9996 326.57698 -415.16157 0 17942 -415.16157 -415.16157 329.64233 274.3504 387.9996 326.57698 -415.16157 0 Loop time of 0.0228908 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161565556 -415.161565556 -415.161565556 Force two-norm initial, final = 0.706166 0.706166 Force max component initial, final = 0.467507 0.467507 Final line search alpha, max atom move = 2.03991e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019165 | 0.019165 | 0.019165 | 0.0 | 83.72 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 4.69 Comm | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.001968 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17942 -415.14312 -415.14312 522.98417 317.757 530.48652 720.70897 -415.14312 0 17945 -415.1432 -415.1432 347.22895 156.30445 353.22881 532.1536 -415.1432 0 Loop time of 0.0287821 on 1 procs for 3 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143120816 -415.14320189 -415.14320189 Force two-norm initial, final = 1.15954 0.814407 Force max component initial, final = 0.868394 0.641282 Final line search alpha, max atom move = 1.48714e-08 9.53674e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022263 | 0.022263 | 0.022263 | 0.0 | 77.35 Neigh | 0.0032291 | 0.0032291 | 0.0032291 | 0.0 | 11.22 Comm | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002352 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17945 -415.12782 -415.12782 508.31177 156.86163 465.12375 902.94993 -415.12782 0 17970 -415.14336 -415.14336 48.774525 60.261666 47.930384 38.131525 -415.14336 0 Loop time of 0.0450721 on 1 procs for 25 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127816714 -415.143355665 -415.143355665 Force two-norm initial, final = 1.2629 0.123688 Force max component initial, final = 1.08824 0.0727063 Final line search alpha, max atom move = 4.23974e-07 3.08256e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032659 | 0.032659 | 0.032659 | 0.0 | 72.46 Neigh | 0.0075977 | 0.0075977 | 0.0075977 | 0.0 | 16.86 Comm | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003258 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17970 -415.13731 -415.13731 166.45507 67.922106 119.55281 311.89029 -415.13731 0 17971 -415.13731 -415.13731 166.45507 67.922106 119.55281 311.89029 -415.13731 0 Loop time of 0.0166891 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137314811 -415.137314811 -415.137314811 Force two-norm initial, final = 0.421429 0.421429 Force max component initial, final = 0.376193 0.376193 Final line search alpha, max atom move = 5.07013e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014189 | 0.014189 | 0.014189 | 0.0 | 85.02 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.20 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001316 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17971 -415.13568 -415.13568 259.62637 86.993491 151.36601 540.5196 -415.13568 0 18000 -415.1422 -415.1422 -106.53421 -211.8528 -106.6306 -1.1192188 -415.1422 0 18002 -415.1423 -415.1423 40.551291 -37.877192 42.172672 117.35839 -415.1423 0 Loop time of 0.0649731 on 1 procs for 31 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135675759 -415.142304169 -415.142304169 Force two-norm initial, final = 0.69508 0.159197 Force max component initial, final = 0.651959 0.141531 Final line search alpha, max atom move = 2.85059e-07 4.03447e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041363 | 0.041363 | 0.041363 | 0.0 | 63.66 Neigh | 0.016492 | 0.016492 | 0.016492 | 0.0 | 25.38 Comm | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 3.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.16 Other | | 0.004475 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18002 -415.14664 -415.14664 90.557707 -5.6852968 31.897109 245.46131 -415.14664 0 18003 -415.14664 -415.14664 90.557707 -5.6852968 31.897109 245.46131 -415.14664 0 Loop time of 0.0218461 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146641332 -415.146641332 -415.146641332 Force two-norm initial, final = 0.300545 0.300545 Force max component initial, final = 0.296187 0.296187 Final line search alpha, max atom move = 1.28794e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018082 | 0.018082 | 0.018082 | 0.0 | 82.77 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 4.92 Comm | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.002009 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18003 -415.15457 -415.15457 108.7328 27.054414 -17.799766 316.94375 -415.15457 0 18004 -415.15457 -415.15457 108.7328 27.054414 -17.799766 316.94375 -415.15457 0 Loop time of 0.0215681 on 1 procs for 1 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154567058 -415.154567058 -415.154567058 Force two-norm initial, final = 0.386383 0.386383 Force max component initial, final = 0.382442 0.382442 Final line search alpha, max atom move = 4.98729e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017989 | 0.017989 | 0.017989 | 0.0 | 83.40 Neigh | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 4.79 Comm | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001875 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18004 -415.16501 -415.16501 84.329234 32.569518 -101.95768 322.37587 -415.16501 0 18005 -415.16501 -415.16501 84.329234 32.569518 -101.95768 322.37587 -415.16501 0 Loop time of 0.018152 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165007154 -415.165007154 -415.165007154 Force two-norm initial, final = 0.412952 0.412952 Force max component initial, final = 0.388996 0.388996 Final line search alpha, max atom move = 4.90326e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015015 | 0.015015 | 0.015015 | 0.0 | 82.72 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 5.92 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001486 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18005 -415.17631 -415.17631 3.3156358 -31.032079 -212.31787 253.29686 -415.17631 0 18008 -415.17674 -415.17674 211.61676 21.838847 364.1826 248.82883 -415.17674 0 Loop time of 0.0200601 on 1 procs for 3 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176306571 -415.176736665 -415.176736665 Force two-norm initial, final = 0.408926 0.533903 Force max component initial, final = 0.305642 0.439657 Final line search alpha, max atom move = 3.08483e-08 1.35627e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017089 | 0.017089 | 0.017089 | 0.0 | 85.19 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.60 Comm | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001641 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18008 -415.18744 -415.18744 66.713847 -148.26212 241.41511 106.98855 -415.18744 0 18017 -415.18825 -415.18825 7.538212 -35.084794 28.221516 29.477914 -415.18825 0 Loop time of 0.024399 on 1 procs for 9 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187441102 -415.188250591 -415.188250591 Force two-norm initial, final = 0.374867 0.0736308 Force max component initial, final = 0.291226 0.0423412 Final line search alpha, max atom move = 1.50976e-06 6.39248e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021645 | 0.021645 | 0.021645 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002068 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18017 -415.19772 -415.19772 -183.65551 -307.83577 -86.947753 -156.18299 -415.19772 0 18025 -415.19842 -415.19842 50.96903 133.20068 1.1902265 18.516187 -415.19842 0 Loop time of 0.032162 on 1 procs for 8 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197715104 -415.198419836 -415.198419836 Force two-norm initial, final = 0.435104 0.164731 Force max component initial, final = 0.371377 0.160731 Final line search alpha, max atom move = 2.37334e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026174 | 0.026174 | 0.026174 | 0.0 | 81.38 Neigh | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 6.62 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002841 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18025 -415.206 -415.206 -130.2673 -158.15378 -78.912554 -153.73555 -415.206 0 18033 -415.2066 -415.2066 50.450209 107.86912 -5.4323961 48.9139 -415.2066 0 Loop time of 0.0303049 on 1 procs for 8 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205999189 -415.206601231 -415.206601231 Force two-norm initial, final = 0.290866 0.147145 Force max component initial, final = 0.190738 0.130098 Final line search alpha, max atom move = 2.93216e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024513 | 0.024513 | 0.024513 | 0.0 | 80.89 Neigh | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 6.86 Comm | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002777 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18033 -415.21076 -415.21076 -33.998396 -47.284509 -22.465009 -32.245669 -415.21076 0 18035 -415.21077 -415.21077 9.3511182 0.3285675 17.782269 9.9425184 -415.21077 0 Loop time of 0.0136089 on 1 procs for 2 steps with 116 atoms 117.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210761982 -415.210771418 -415.210771418 Force two-norm initial, final = 0.0832889 0.0451719 Force max component initial, final = 0.0570126 0.0214398 Final line search alpha, max atom move = 5.11494e-06 1.09663e-07 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012166 | 0.012166 | 0.012166 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.001051 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18035 -415.20821 -415.20821 77.276605 77.805357 81.464368 72.560089 -415.20821 0 18036 -415.20821 -415.20821 77.276605 77.805357 81.464368 72.560089 -415.20821 0 Loop time of 0.0162821 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.208214561 -415.208214561 -415.208214561 Force two-norm initial, final = 0.164899 0.164899 Force max component initial, final = 0.0982188 0.0982188 Final line search alpha, max atom move = 3.88388e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01371 | 0.01371 | 0.01371 | 0.0 | 84.20 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 4.62 Comm | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001331 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18036 -415.1962 -415.1962 276.80111 351.24504 207.30443 271.85386 -415.1962 0 18037 -415.1962 -415.1962 276.80111 351.24504 207.30443 271.85386 -415.1962 0 Loop time of 0.0181901 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19619558 -415.19619558 -415.19619558 Force two-norm initial, final = 0.597308 0.597308 Force max component initial, final = 0.423484 0.423484 Final line search alpha, max atom move = 2.25197e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015073 | 0.015073 | 0.015073 | 0.0 | 82.86 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 5.83 Comm | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001491 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18037 -415.17273 -415.17273 536.38681 690.01505 360.10047 559.04491 -415.17273 0 18044 -415.17593 -415.17593 80.452823 152.24455 2.0204326 87.093485 -415.17593 0 Loop time of 0.025903 on 1 procs for 7 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.172731747 -415.175926737 -415.175926737 Force two-norm initial, final = 1.1718 0.220831 Force max component initial, final = 0.831928 0.183605 Final line search alpha, max atom move = 1.76292e-07 3.23681e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021169 | 0.021169 | 0.021169 | 0.0 | 81.72 Neigh | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 6.78 Comm | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002184 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18044 -415.14512 -415.14512 334.42228 435.57767 157.93883 409.75035 -415.14512 0 18065 -415.14817 -415.14817 47.101382 -0.32818763 83.121272 58.511061 -415.14817 0 Loop time of 0.0379961 on 1 procs for 21 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14511519 -415.148170274 -415.148170274 Force two-norm initial, final = 0.757924 0.127366 Force max component initial, final = 0.525484 0.100336 Final line search alpha, max atom move = 6.44157e-07 6.46319e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028876 | 0.028876 | 0.028876 | 0.0 | 76.00 Neigh | 0.0049891 | 0.0049891 | 0.0049891 | 0.0 | 13.13 Comm | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002816 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18065 -415.11054 -415.11054 263.85161 171.00887 227.07146 393.47451 -415.11054 0 18066 -415.11054 -415.11054 263.85161 171.00887 227.07146 393.47451 -415.11054 0 Loop time of 0.016922 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110537093 -415.110537093 -415.110537093 Force two-norm initial, final = 0.59839 0.59839 Force max component initial, final = 0.474887 0.474887 Final line search alpha, max atom move = 2.00821e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014324 | 0.014324 | 0.014324 | 0.0 | 84.65 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 4.41 Comm | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001315 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18066 -415.06248 -415.06248 428.9956 213.92879 349.86609 723.19191 -415.06248 0 18100 -415.07261 -415.07261 -70.719049 -61.654476 -48.639716 -101.86295 -415.07261 0 18112 -415.07289 -415.07289 2.3872441 -1.5515635 -5.8596286 14.572924 -415.07289 0 Loop time of 0.080538 on 1 procs for 46 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062477119 -415.072886056 -415.072886056 Force two-norm initial, final = 1.0353 0.0324393 Force max component initial, final = 0.872825 0.0175884 Final line search alpha, max atom move = 8.6755e-06 1.52588e-07 Iterations, force evaluations = 46 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047693 | 0.047693 | 0.047693 | 0.0 | 59.22 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 30.75 Comm | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 3.96 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.09 Other | | 0.00481 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 62 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18112 -415.02488 -415.02488 133.4577 -60.326877 108.04651 352.65346 -415.02488 0 18121 -415.02653 -415.02653 63.538989 -22.25106 62.480903 150.38712 -415.02653 0 Loop time of 0.035764 on 1 procs for 9 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.024880965 -415.026530756 -415.026530756 Force two-norm initial, final = 0.470964 0.206933 Force max component initial, final = 0.425912 0.181609 Final line search alpha, max atom move = 1.9232e-07 3.4927e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025027 | 0.025027 | 0.025027 | 0.0 | 69.98 Neigh | 0.0065358 | 0.0065358 | 0.0065358 | 0.0 | 18.27 Comm | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002782 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18121 -414.97491 -414.97491 169.06175 -141.843 160.77741 488.25085 -414.97491 0 18124 -414.97506 -414.97506 70.779065 21.379323 71.270923 119.68695 -414.97506 0 Loop time of 0.019629 on 1 procs for 3 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974908519 -414.975057626 -414.975057626 Force two-norm initial, final = 0.655743 0.209457 Force max component initial, final = 0.589769 0.144512 Final line search alpha, max atom move = 1.98115e-07 2.86301e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015951 | 0.015951 | 0.015951 | 0.0 | 81.26 Neigh | 0.001363 | 0.001363 | 0.001363 | 0.0 | 6.94 Comm | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.13 Other | | 0.00166 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18124 -414.91971 -414.91971 182.03622 -89.760841 155.62818 480.24134 -414.91971 0 18172 -414.93261 -414.93261 6.2000436 3.6576882 9.3015798 5.6408628 -414.93261 0 Loop time of 0.0923262 on 1 procs for 48 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.91971142 -414.932606865 -414.932606865 Force two-norm initial, final = 0.667378 0.0386951 Force max component initial, final = 0.580184 0.0112426 Final line search alpha, max atom move = 6.78617e-06 7.62939e-08 Iterations, force evaluations = 48 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059393 | 0.059393 | 0.059393 | 0.0 | 64.33 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 24.63 Comm | 0.0034881 | 0.0034881 | 0.0034881 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.006633 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18172 -414.88978 -414.88978 184.98529 35.003788 85.107228 434.84486 -414.88978 0 18192 -414.89243 -414.89243 101.09421 37.78216 127.12403 138.37645 -414.89243 0 Loop time of 0.0523279 on 1 procs for 20 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.889776696 -414.892425512 -414.892425512 Force two-norm initial, final = 0.555591 0.235457 Force max component initial, final = 0.525636 0.167227 Final line search alpha, max atom move = 2.03882e-07 3.40945e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03441 | 0.03441 | 0.03441 | 0.0 | 65.76 Neigh | 0.012293 | 0.012293 | 0.012293 | 0.0 | 23.49 Comm | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003688 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18192 -414.8939 -414.8939 63.331528 34.186197 71.581153 84.227232 -414.8939 0 18193 -414.8939 -414.8939 63.331528 34.186197 71.581153 84.227232 -414.8939 0 Loop time of 0.0155439 on 1 procs for 1 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.893902431 -414.893902431 -414.893902431 Force two-norm initial, final = 0.145188 0.145188 Force max component initial, final = 0.101839 0.101839 Final line search alpha, max atom move = 3.74583e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013156 | 0.013156 | 0.013156 | 0.0 | 84.64 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.70 Comm | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001205 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18193 -414.86147 -414.86147 281.32555 174.77693 141.13154 528.06819 -414.86147 0 18200 -414.86422 -414.86422 -142.77024 -121.41923 -309.3117 2.4202031 -414.86422 0 18220 -414.86691 -414.86691 88.65313 96.946864 23.128284 145.88424 -414.86691 0 Loop time of 0.058054 on 1 procs for 27 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861470834 -414.866911196 -414.866911196 Force two-norm initial, final = 0.708067 0.221963 Force max component initial, final = 0.638484 0.17636 Final line search alpha, max atom move = 2.16302e-07 3.8147e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036198 | 0.036198 | 0.036198 | 0.0 | 62.35 Neigh | 0.015786 | 0.015786 | 0.015786 | 0.0 | 27.19 Comm | 0.0021794 | 0.0021794 | 0.0021794 | 0.0 | 3.75 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.003822 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 38 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18220 -414.84854 -414.84854 310.93541 277.10194 87.840569 567.86371 -414.84854 0 18300 -414.86328 -414.86328 -24.616531 12.016789 -51.403052 -34.463331 -414.86328 0 18308 -414.86394 -414.86394 24.379939 27.647398 7.4406471 38.051771 -414.86394 0 Loop time of 0.142281 on 1 procs for 88 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.848543806 -414.863944785 -414.863944785 Force two-norm initial, final = 0.788202 0.105431 Force max component initial, final = 0.68694 0.046023 Final line search alpha, max atom move = 6.25266e-07 2.87766e-08 Iterations, force evaluations = 88 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096096 | 0.096096 | 0.096096 | 0.0 | 67.54 Neigh | 0.030725 | 0.030725 | 0.030725 | 0.0 | 21.59 Comm | 0.0050457 | 0.0050457 | 0.0050457 | 0.0 | 3.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.08 Other | | 0.01028 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18308 -414.86249 -414.86249 192.92446 171.30846 55.838302 351.62661 -414.86249 0 18309 -414.86249 -414.86249 192.92446 171.30846 55.838302 351.62661 -414.86249 0 Loop time of 0.0152571 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862485188 -414.862485188 -414.862485188 Force two-norm initial, final = 0.491714 0.491714 Force max component initial, final = 0.42567 0.42567 Final line search alpha, max atom move = 4.48082e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012995 | 0.012995 | 0.012995 | 0.0 | 85.17 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.70 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001114 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18309 -414.865 -414.865 327.47747 291.25804 93.061188 598.11319 -414.865 0 18318 -414.86502 -414.86502 241.98889 205.08512 21.041579 499.83998 -414.86502 0 Loop time of 0.042218 on 1 procs for 9 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.8650029 -414.86501772 -414.86501772 Force two-norm initial, final = 0.830147 0.675545 Force max component initial, final = 0.72406 0.60512 Final line search alpha, max atom move = 1.57601e-08 9.53674e-09 Iterations, force evaluations = 9 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029012 | 0.029012 | 0.029012 | 0.0 | 68.72 Neigh | 0.0087252 | 0.0087252 | 0.0087252 | 0.0 | 20.67 Comm | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.002975 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18318 -414.86876 -414.86876 335.93093 295.39334 44.83054 667.56891 -414.86876 0 18320 -414.86878 -414.86878 199.59972 158.16944 -65.140274 505.77001 -414.86878 0 Loop time of 0.0246961 on 1 procs for 2 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868760321 -414.868784235 -414.868784235 Force two-norm initial, final = 0.909744 0.6793 Force max component initial, final = 0.808234 0.612381 Final line search alpha, max atom move = 1.55732e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020489 | 0.020489 | 0.020489 | 0.0 | 82.96 Neigh | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 5.58 Comm | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002077 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18320 -414.87119 -414.87119 244.57556 206.68526 -56.876999 583.91843 -414.87119 0 18321 -414.87119 -414.87119 244.57556 206.68526 -56.876999 583.91843 -414.87119 0 Loop time of 0.0231569 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871192076 -414.871192076 -414.871192076 Force two-norm initial, final = 0.787283 0.787283 Force max component initial, final = 0.707089 0.707089 Final line search alpha, max atom move = 1.34873e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019257 | 0.019257 | 0.019257 | 0.0 | 83.16 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 4.70 Comm | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.00209 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18321 -414.87079 -414.87079 235.45979 204.01167 -64.68642 567.05411 -414.87079 0 18322 -414.87079 -414.87079 235.45979 204.01167 -64.68642 567.05411 -414.87079 0 Loop time of 0.017803 on 1 procs for 1 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870791047 -414.870791047 -414.870791047 Force two-norm initial, final = 0.767632 0.767632 Force max component initial, final = 0.686667 0.686667 Final line search alpha, max atom move = 1.38885e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01516 | 0.01516 | 0.01516 | 0.0 | 85.16 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.81 Comm | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001434 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18322 -414.86776 -414.86776 174.24083 151.60076 -88.279317 459.40105 -414.86776 0 18323 -414.86776 -414.86776 174.24083 151.60076 -88.279317 459.40105 -414.86776 0 Loop time of 0.019592 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86776122 -414.86776122 -414.86776122 Force two-norm initial, final = 0.627316 0.627316 Force max component initial, final = 0.556306 0.556306 Final line search alpha, max atom move = 1.7143e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016292 | 0.016292 | 0.016292 | 0.0 | 83.15 Neigh | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 5.36 Comm | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001606 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18323 -414.86385 -414.86385 67.748706 60.132843 -126.47302 269.5863 -414.86385 0 18324 -414.86385 -414.86385 67.748706 60.132843 -126.47302 269.5863 -414.86385 0 Loop time of 0.019809 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86384509 -414.86384509 -414.86384509 Force two-norm initial, final = 0.397563 0.397563 Force max component initial, final = 0.326452 0.326452 Final line search alpha, max atom move = 5.84266e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016822 | 0.016822 | 0.016822 | 0.0 | 84.92 Neigh | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.62 Comm | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001611 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18324 -414.86161 -414.86161 -74.337994 -60.174765 -176.87488 14.03566 -414.86161 0 18326 -414.86168 -414.86168 59.900481 72.897681 3.526701 103.27706 -414.86168 0 Loop time of 0.017647 on 1 procs for 2 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86160781 -414.861675341 -414.861675341 Force two-norm initial, final = 0.248142 0.182765 Force max component initial, final = 0.214184 0.125039 Final line search alpha, max atom move = 2.86966e-07 3.5882e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014967 | 0.014967 | 0.014967 | 0.0 | 84.81 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 4.16 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001389 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18326 -414.86373 -414.86373 -113.16676 -74.1413 -57.075572 -208.2834 -414.86373 0 18333 -414.8645 -414.8645 97.767235 88.318494 44.055386 160.92782 -414.8645 0 Loop time of 0.025563 on 1 procs for 7 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86373089 -414.864504036 -414.864504036 Force two-norm initial, final = 0.293048 0.229617 Force max component initial, final = 0.252175 0.194858 Final line search alpha, max atom move = 1.43677e-07 2.79966e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019304 | 0.019304 | 0.019304 | 0.0 | 75.52 Neigh | 0.003603 | 0.003603 | 0.003603 | 0.0 | 14.09 Comm | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001754 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18333 -414.87351 -414.87351 -101.17788 -81.575196 -25.076729 -196.88171 -414.87351 0 18348 -414.87592 -414.87592 71.890115 88.074533 -7.1611447 134.75696 -414.87592 0 Loop time of 0.039613 on 1 procs for 15 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.873505613 -414.875919988 -414.875919988 Force two-norm initial, final = 0.2858 0.20242 Force max component initial, final = 0.238291 0.163112 Final line search alpha, max atom move = 2.00129e-07 3.26434e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02751 | 0.02751 | 0.02751 | 0.0 | 69.45 Neigh | 0.0080731 | 0.0080731 | 0.0080731 | 0.0 | 20.38 Comm | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002634 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18348 -414.89551 -414.89551 -135.86944 -67.619944 -84.731946 -255.25642 -414.89551 0 18365 -414.89989 -414.89989 89.199321 76.086144 82.288408 109.22341 -414.89989 0 Loop time of 0.043287 on 1 procs for 17 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89550812 -414.899894633 -414.899894633 Force two-norm initial, final = 0.370928 0.194348 Force max component initial, final = 0.308823 0.132144 Final line search alpha, max atom move = 2.88677e-07 3.8147e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031812 | 0.031812 | 0.031812 | 0.0 | 73.49 Neigh | 0.0066559 | 0.0066559 | 0.0066559 | 0.0 | 15.38 Comm | 0.001457 | 0.001457 | 0.001457 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.00332 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18365 -414.92965 -414.92965 -88.195506 10.386898 -2.935657 -272.03776 -414.92965 0 18392 -414.93638 -414.93638 72.268546 69.525444 80.189838 67.090357 -414.93638 0 Loop time of 0.06078 on 1 procs for 27 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.929645707 -414.936379305 -414.936379305 Force two-norm initial, final = 0.359336 0.181975 Force max component initial, final = 0.32896 0.0969144 Final line search alpha, max atom move = 2.48728e-07 2.41053e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037508 | 0.037508 | 0.037508 | 0.0 | 61.71 Neigh | 0.016836 | 0.016836 | 0.016836 | 0.0 | 27.70 Comm | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003939 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18392 -414.97337 -414.97337 -62.121684 115.17788 -13.675985 -287.86695 -414.97337 0 18400 -414.97591 -414.97591 -63.630326 -46.967128 -48.643999 -95.279851 -414.97591 0 18404 -414.97595 -414.97595 32.484852 26.730119 30.960106 39.76433 -414.97595 0 Loop time of 0.035434 on 1 procs for 12 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.973365877 -414.975952671 -414.975952671 Force two-norm initial, final = 0.411147 0.102721 Force max component initial, final = 0.347922 0.0480752 Final line search alpha, max atom move = 7.93486e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024742 | 0.024742 | 0.024742 | 0.0 | 69.83 Neigh | 0.0069923 | 0.0069923 | 0.0069923 | 0.0 | 19.73 Comm | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 3.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002404 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18404 -415.01079 -415.01079 -96.290875 80.676789 -73.218407 -296.33101 -415.01079 0 18439 -415.0202 -415.0202 32.352864 31.861275 35.181693 30.015625 -415.0202 0 Loop time of 0.067143 on 1 procs for 35 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.010787755 -415.020199545 -415.020199545 Force two-norm initial, final = 0.412117 0.0820714 Force max component initial, final = 0.358071 0.042495 Final line search alpha, max atom move = 1.13557e-06 4.82562e-08 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041628 | 0.041628 | 0.041628 | 0.0 | 62.00 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 28.33 Comm | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.003934 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18439 -415.05466 -415.05466 -126.78467 21.389624 -75.743205 -326.00042 -415.05466 0 18469 -415.061 -415.061 -46.850679 23.672166 -61.927003 -102.2972 -415.061 0 Loop time of 0.0535562 on 1 procs for 30 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.054664717 -415.061003948 -415.061003948 Force two-norm initial, final = 0.426025 0.158472 Force max component initial, final = 0.393735 0.123595 Final line search alpha, max atom move = 4.53871e-07 5.60962e-08 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036346 | 0.036346 | 0.036346 | 0.0 | 67.87 Neigh | 0.012023 | 0.012023 | 0.012023 | 0.0 | 22.45 Comm | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003288 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18469 -415.09186 -415.09186 -254.81524 -101.9627 -181.12583 -481.35718 -415.09186 0 18498 -415.09909 -415.09909 16.198338 59.875273 27.477899 -38.758157 -415.09909 0 Loop time of 0.0584478 on 1 procs for 29 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.091860813 -415.099085331 -415.099085331 Force two-norm initial, final = 0.647748 0.12553 Force max component initial, final = 0.581187 0.07223 Final line search alpha, max atom move = 5.49577e-07 3.96959e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036078 | 0.036078 | 0.036078 | 0.0 | 61.73 Neigh | 0.016865 | 0.016865 | 0.016865 | 0.0 | 28.85 Comm | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003274 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 40 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18498 -415.12563 -415.12563 -241.62572 -186.54518 -98.804124 -439.52787 -415.12563 0 18500 -415.12583 -415.12583 -36.488441 -58.990819 -94.529299 44.054797 -415.12583 0 18540 -415.13712 -415.13712 40.450724 50.041782 31.266929 40.04346 -415.13712 0 Loop time of 0.078052 on 1 procs for 42 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125630858 -415.137115185 -415.137115185 Force two-norm initial, final = 0.615305 0.105404 Force max component initial, final = 0.530372 0.0603328 Final line search alpha, max atom move = 5.46623e-07 3.29793e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053947 | 0.053947 | 0.053947 | 0.0 | 69.12 Neigh | 0.015824 | 0.015824 | 0.015824 | 0.0 | 20.27 Comm | 0.002667 | 0.002667 | 0.002667 | 0.0 | 3.42 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.07 Other | | 0.005494 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18540 -415.16107 -415.16107 -249.85096 -286.11973 -92.260462 -371.17269 -415.16107 0 18547 -415.16455 -415.16455 57.3446 83.693116 17.704852 70.635832 -415.16455 0 Loop time of 0.025389 on 1 procs for 7 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161069542 -415.164547258 -415.164547258 Force two-norm initial, final = 0.595446 0.175167 Force max component initial, final = 0.447593 0.100892 Final line search alpha, max atom move = 3.78096e-07 3.8147e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020113 | 0.020113 | 0.020113 | 0.0 | 79.22 Neigh | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 10.02 Comm | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001912 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18547 -415.18172 -415.18172 -208.12454 -260.56821 -89.500528 -274.30487 -415.18172 0 18579 -415.19642 -415.19642 21.783379 -33.285987 62.68585 35.950273 -415.19642 0 Loop time of 0.0583138 on 1 procs for 32 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181717283 -415.196420399 -415.196420399 Force two-norm initial, final = 0.48967 0.142628 Force max component initial, final = 0.330616 0.0754981 Final line search alpha, max atom move = 5.43717e-07 4.10496e-08 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045251 | 0.045251 | 0.045251 | 0.0 | 77.60 Neigh | 0.0065501 | 0.0065501 | 0.0065501 | 0.0 | 11.23 Comm | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.00461 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18579 -415.20654 -415.20654 -148.73839 -270.28851 7.6965255 -183.62317 -415.20654 0 18581 -415.20665 -415.20665 72.977942 -3.9308616 176.28166 46.583027 -415.20665 0 Loop time of 0.0216429 on 1 procs for 2 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.206542722 -415.206647652 -415.206647652 Force two-norm initial, final = 0.417765 0.260241 Force max component initial, final = 0.325592 0.212286 Final line search alpha, max atom move = 8.85815e-08 1.88047e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019118 | 0.019118 | 0.019118 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.00193 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18581 -415.20528 -415.20528 59.575373 -33.333687 181.40035 30.659455 -415.20528 0 18595 -415.20892 -415.20892 105.20455 66.713587 122.38548 126.51458 -415.20892 0 Loop time of 0.038054 on 1 procs for 14 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205284649 -415.208917776 -415.208917776 Force two-norm initial, final = 0.26525 0.251092 Force max component initial, final = 0.218452 0.152375 Final line search alpha, max atom move = 1.75669e-07 2.67675e-08 Iterations, force evaluations = 14 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029328 | 0.029328 | 0.029328 | 0.0 | 77.07 Neigh | 0.0046556 | 0.0046556 | 0.0046556 | 0.0 | 12.23 Comm | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002822 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18595 -415.19787 -415.19787 246.41863 233.05383 196.41629 309.78577 -415.19787 0 18596 -415.19787 -415.19787 246.41863 233.05383 196.41629 309.78577 -415.19787 0 Loop time of 0.018405 on 1 procs for 1 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197865905 -415.197865905 -415.197865905 Force two-norm initial, final = 0.532109 0.532109 Force max component initial, final = 0.373017 0.373017 Final line search alpha, max atom move = 2.55665e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015675 | 0.015675 | 0.015675 | 0.0 | 85.17 Neigh | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 4.14 Comm | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001432 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18596 -415.18054 -415.18054 480.56989 489.83845 319.75181 632.11941 -415.18054 0 18600 -415.18112 -415.18112 -28.529652 -66.933478 -349.83684 331.18136 -415.18112 0 18611 -415.18368 -415.18368 36.966949 9.2692362 126.24829 -24.616681 -415.18368 0 Loop time of 0.0438991 on 1 procs for 15 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180543191 -415.183675799 -415.183675799 Force two-norm initial, final = 1.04552 0.171971 Force max component initial, final = 0.761142 0.152156 Final line search alpha, max atom move = 2.59852e-07 3.9538e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029243 | 0.029243 | 0.029243 | 0.0 | 66.61 Neigh | 0.0099638 | 0.0099638 | 0.0099638 | 0.0 | 22.70 Comm | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 3.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003057 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18611 -415.16526 -415.16526 285.72411 230.96978 270.62562 355.57694 -415.16526 0 18612 -415.16526 -415.16526 285.72411 230.96978 270.62562 355.57694 -415.16526 0 Loop time of 0.02033 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165260596 -415.165260596 -415.165260596 Force two-norm initial, final = 0.61943 0.61943 Force max component initial, final = 0.428415 0.428415 Final line search alpha, max atom move = 2.22606e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016946 | 0.016946 | 0.016946 | 0.0 | 83.36 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 5.27 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001682 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18612 -415.14621 -415.14621 504.56308 351.00196 417.20305 745.48423 -415.14621 0 18628 -415.15216 -415.15216 10.528221 28.984409 22.395435 -19.795182 -415.15216 0 Loop time of 0.0403638 on 1 procs for 16 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146212946 -415.152162207 -415.152162207 Force two-norm initial, final = 1.13106 0.0930037 Force max component initial, final = 0.898192 0.0349483 Final line search alpha, max atom move = 1.09153e-06 3.8147e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02858 | 0.02858 | 0.02858 | 0.0 | 70.81 Neigh | 0.0076578 | 0.0076578 | 0.0076578 | 0.0 | 18.97 Comm | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.12 Other | | 0.002723 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18628 -415.13791 -415.13791 186.46522 77.113718 149.37059 332.91134 -415.13791 0 18633 -415.13811 -415.13811 116.04946 90.503482 111.88936 145.75553 -415.13811 0 Loop time of 0.0292561 on 1 procs for 5 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13790639 -415.138109231 -415.138109231 Force two-norm initial, final = 0.468421 0.277854 Force max component initial, final = 0.401405 0.175717 Final line search alpha, max atom move = 9.26248e-08 1.62757e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022693 | 0.022693 | 0.022693 | 0.0 | 77.57 Neigh | 0.0032799 | 0.0032799 | 0.0032799 | 0.0 | 11.21 Comm | 0.000916 | 0.000916 | 0.000916 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.12 Other | | 0.002333 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18633 -415.12681 -415.12681 259.56927 98.626548 212.18104 467.90022 -415.12681 0 18636 -415.12698 -415.12698 36.808248 96.047342 51.178268 -36.800866 -415.12698 0 Loop time of 0.0290701 on 1 procs for 3 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126806473 -415.126981929 -415.126981929 Force two-norm initial, final = 0.655187 0.22334 Force max component initial, final = 0.564225 0.115894 Final line search alpha, max atom move = 1.79275e-07 2.0777e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022404 | 0.022404 | 0.022404 | 0.0 | 77.07 Neigh | 0.003242 | 0.003242 | 0.003242 | 0.0 | 11.15 Comm | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002443 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18636 -415.12002 -415.12002 154.46885 100.47902 117.91892 245.0086 -415.12002 0 18637 -415.12002 -415.12002 154.46885 100.47902 117.91892 245.0086 -415.12002 0 Loop time of 0.0223351 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12002493 -415.12002493 -415.12002493 Force two-norm initial, final = 0.410379 0.410379 Force max component initial, final = 0.295542 0.295542 Final line search alpha, max atom move = 6.45372e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018579 | 0.018579 | 0.018579 | 0.0 | 83.18 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 4.61 Comm | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.15 Other | | 0.002009 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18637 -415.1179 -415.1179 249.2433 119.45753 146.24222 482.03016 -415.1179 0 18654 -415.12925 -415.12925 68.989893 68.504312 70.295247 68.170121 -415.12925 0 Loop time of 0.045455 on 1 procs for 17 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117900051 -415.129248047 -415.129248047 Force two-norm initial, final = 0.670155 0.170854 Force max component initial, final = 0.58145 0.084843 Final line search alpha, max atom move = 3.24292e-07 2.75139e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030184 | 0.030184 | 0.030184 | 0.0 | 66.40 Neigh | 0.010437 | 0.010437 | 0.010437 | 0.0 | 22.96 Comm | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.00314 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18654 -415.13356 -415.13356 121.59048 102.61812 58.72451 203.42881 -415.13356 0 18655 -415.13356 -415.13356 121.59048 102.61812 58.72451 203.42881 -415.13356 0 Loop time of 0.0186729 on 1 procs for 1 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133557149 -415.133557149 -415.133557149 Force two-norm initial, final = 0.300271 0.300271 Force max component initial, final = 0.245473 0.245473 Final line search alpha, max atom move = 7.77008e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01583 | 0.01583 | 0.01583 | 0.0 | 84.78 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 3.74 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001595 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3680 ave 3680 max 3680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18655 -415.14168 -415.14168 142.95938 137.79594 10.454242 280.62794 -415.14168 0 18656 -415.14168 -415.14168 142.95938 137.79594 10.454242 280.62794 -415.14168 0 Loop time of 0.0167329 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141679943 -415.141679943 -415.141679943 Force two-norm initial, final = 0.389904 0.389904 Force max component initial, final = 0.338628 0.338628 Final line search alpha, max atom move = 5.63258e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013825 | 0.013825 | 0.013825 | 0.0 | 82.62 Neigh | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 6.41 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001288 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18656 -415.15259 -415.15259 122.77771 146.16065 -68.943407 291.1159 -415.15259 0 18665 -415.15546 -415.15546 76.739549 105.81105 -21.079536 145.48713 -415.15546 0 Loop time of 0.0289171 on 1 procs for 9 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.152587243 -415.155459786 -415.155459786 Force two-norm initial, final = 0.412597 0.248619 Force max component initial, final = 0.351284 0.175538 Final line search alpha, max atom move = 1.06728e-07 1.87348e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021531 | 0.021531 | 0.021531 | 0.0 | 74.46 Neigh | 0.0043139 | 0.0043139 | 0.0043139 | 0.0 | 14.92 Comm | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002077 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18665 -415.16721 -415.16721 -2.8848761 41.369217 -119.92761 69.903763 -415.16721 0 18687 -415.16898 -415.16898 3.6473803 -27.533339 9.0261227 29.449358 -415.16898 0 Loop time of 0.0530272 on 1 procs for 22 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16721454 -415.168981534 -415.168981534 Force two-norm initial, final = 0.215649 0.0565974 Force max component initial, final = 0.144726 0.0355359 Final line search alpha, max atom move = 2.14622e-06 7.62678e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034546 | 0.034546 | 0.034546 | 0.0 | 65.15 Neigh | 0.012854 | 0.012854 | 0.012854 | 0.0 | 24.24 Comm | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003577 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18687 -415.18019 -415.18019 -134.62225 -194.33142 -95.468213 -114.06711 -415.18019 0 18689 -415.18023 -415.18023 10.058298 -34.397066 41.387509 23.184453 -415.18023 0 Loop time of 0.0223391 on 1 procs for 2 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180187043 -415.180233098 -415.180233098 Force two-norm initial, final = 0.302071 0.095037 Force max component initial, final = 0.234511 0.0499373 Final line search alpha, max atom move = 7.06137e-07 3.52625e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019572 | 0.019572 | 0.019572 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002087 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18689 -415.18935 -415.18935 -167.16983 -295.18321 -48.009791 -158.3165 -415.18935 0 18691 -415.18949 -415.18949 49.330291 -40.764192 135.42613 53.328935 -415.18949 0 Loop time of 0.0173352 on 1 procs for 2 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189354211 -415.189494331 -415.189494331 Force two-norm initial, final = 0.428664 0.224267 Force max component initial, final = 0.356145 0.163352 Final line search alpha, max atom move = 1.25864e-07 2.05601e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015382 | 0.015382 | 0.015382 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001446 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18691 -415.19621 -415.19621 -114.51588 -312.06382 81.44313 -112.92695 -415.19621 0 18700 -415.19929 -415.19929 28.044502 41.373549 12.112976 30.646981 -415.19929 0 18706 -415.20012 -415.20012 10.288127 5.4087154 15.020112 10.435553 -415.20012 0 Loop time of 0.0303712 on 1 procs for 15 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196206458 -415.200119499 -415.200119499 Force two-norm initial, final = 0.454227 0.0424062 Force max component initial, final = 0.376402 0.0181088 Final line search alpha, max atom move = 4.21309e-06 7.62939e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026629 | 0.026629 | 0.026629 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 2.77 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002852 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18706 -415.20534 -415.20534 -66.8522 -133.65516 3.6054708 -70.506908 -415.20534 0 18716 -415.2056 -415.2056 22.927748 36.602983 8.4614326 23.718827 -415.2056 0 Loop time of 0.022562 on 1 procs for 10 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205340541 -415.205596419 -415.205596419 Force two-norm initial, final = 0.185844 0.0592536 Force max component initial, final = 0.161182 0.044145 Final line search alpha, max atom move = 2.73471e-06 1.20724e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019978 | 0.019978 | 0.019978 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001952 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18716 -415.20419 -415.20419 81.298503 111.90601 57.903827 74.08567 -415.20419 0 18730 -415.20419 -415.20419 70.763192 100.28343 48.029152 63.976996 -415.20419 0 Loop time of 0.031599 on 1 procs for 14 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.204187779 -415.204189219 -415.204189219 Force two-norm initial, final = 0.17898 0.15779 Force max component initial, final = 0.134937 0.120923 Final line search alpha, max atom move = 0.0206743 0.0025 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027571 | 0.027571 | 0.027571 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.12 Other | | 0.003065 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18730 -415.19323 -415.19323 247.13176 353.70916 146.67872 241.00739 -415.19323 0 18745 -415.19414 -415.19414 47.188785 93.560389 14.484234 33.521731 -415.19414 0 Loop time of 0.0375969 on 1 procs for 15 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.193225751 -415.194140509 -415.194140509 Force two-norm initial, final = 0.552928 0.123333 Force max component initial, final = 0.426511 0.112823 Final line search alpha, max atom move = 5.64309e-07 6.36671e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030375 | 0.030375 | 0.030375 | 0.0 | 80.79 Neigh | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 5.72 Comm | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.003932 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18745 -415.17378 -415.17378 279.61974 406.2952 138.14029 294.42373 -415.17378 0 18755 -415.17467 -415.17467 13.720356 31.006409 -4.9281197 15.08278 -415.17467 0 Loop time of 0.0243509 on 1 procs for 10 steps with 116 atoms 115.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173777535 -415.174668395 -415.174668395 Force two-norm initial, final = 0.634657 0.0576074 Force max component initial, final = 0.49005 0.0373993 Final line search alpha, max atom move = 2.03998e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020689 | 0.020689 | 0.020689 | 0.0 | 84.96 Neigh | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 4.25 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.14 Other | | 0.001914 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18755 -415.14526 -415.14526 244.22143 298.38757 119.59125 314.68547 -415.14526 0 18768 -415.14717 -415.14717 89.681858 38.77592 133.05197 97.217681 -415.14717 0 Loop time of 0.0332081 on 1 procs for 13 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145255514 -415.147166901 -415.147166901 Force two-norm initial, final = 0.554222 0.20667 Force max component initial, final = 0.379693 0.160602 Final line search alpha, max atom move = 1.89019e-07 3.03567e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026081 | 0.026081 | 0.026081 | 0.0 | 78.54 Neigh | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 9.59 Comm | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.12 Other | | 0.002874 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18768 -415.10972 -415.10972 286.19056 200.31051 247.08842 411.17276 -415.10972 0 18769 -415.10972 -415.10972 286.19056 200.31051 247.08842 411.17276 -415.10972 0 Loop time of 0.0204589 on 1 procs for 1 steps with 116 atoms 117.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.109717762 -415.109717762 -415.109717762 Force two-norm initial, final = 0.642423 0.642423 Force max component initial, final = 0.496226 0.496226 Final line search alpha, max atom move = 1.92186e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017267 | 0.017267 | 0.017267 | 0.0 | 84.40 Neigh | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 4.24 Comm | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.00174 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18769 -415.06204 -415.06204 434.72109 236.87665 343.71157 723.57504 -415.06204 0 18775 -415.06834 -415.06834 372.87042 186.49278 307.93114 624.18732 -415.06834 0 Loop time of 0.0259821 on 1 procs for 6 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062036542 -415.068335188 -415.068335188 Force two-norm initial, final = 1.04262 0.877875 Force max component initial, final = 0.87325 0.753408 Final line search alpha, max atom move = 1.21106e-08 9.1242e-09 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01966 | 0.01966 | 0.01966 | 0.0 | 75.67 Neigh | 0.0035141 | 0.0035141 | 0.0035141 | 0.0 | 13.52 Comm | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001932 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18775 -415.01811 -415.01811 479.91787 117.73006 397.83903 924.18451 -415.01811 0 18794 -415.0244 -415.0244 80.963992 79.225014 77.581684 86.085278 -415.0244 0 Loop time of 0.0437701 on 1 procs for 19 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.018111014 -415.024397326 -415.024397326 Force two-norm initial, final = 1.23226 0.177047 Force max component initial, final = 1.11553 0.103867 Final line search alpha, max atom move = 2.47668e-07 2.57246e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026833 | 0.026833 | 0.026833 | 0.0 | 61.30 Neigh | 0.012408 | 0.012408 | 0.012408 | 0.0 | 28.35 Comm | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.002789 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18794 -414.9718 -414.9718 175.6095 -44.119911 161.77504 409.17336 -414.9718 0 18800 -414.97374 -414.97374 -408.78763 -701.13224 -434.32533 -90.905317 -414.97374 0 18841 -414.97822 -414.97822 25.600461 29.409643 22.73469 24.65705 -414.97822 0 Loop time of 0.074264 on 1 procs for 47 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.971799984 -414.978217875 -414.978217875 Force two-norm initial, final = 0.554017 0.0648183 Force max component initial, final = 0.494206 0.0355486 Final line search alpha, max atom move = 1.80877e-06 6.42994e-08 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04879 | 0.04879 | 0.04879 | 0.0 | 65.70 Neigh | 0.017555 | 0.017555 | 0.017555 | 0.0 | 23.64 Comm | 0.0028038 | 0.0028038 | 0.0028038 | 0.0 | 3.78 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.07 Other | | 0.005038 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18841 -414.92835 -414.92835 147.81829 -51.802179 101.34326 393.91379 -414.92835 0 18858 -414.93057 -414.93057 22.80405 -29.920062 58.429115 39.903096 -414.93057 0 Loop time of 0.045898 on 1 procs for 17 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928348872 -414.930570484 -414.930570484 Force two-norm initial, final = 0.510966 0.101228 Force max component initial, final = 0.475949 0.0706222 Final line search alpha, max atom move = 6.12978e-07 4.32898e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033166 | 0.033166 | 0.033166 | 0.0 | 72.26 Neigh | 0.0075133 | 0.0075133 | 0.0075133 | 0.0 | 16.37 Comm | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003619 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18858 -414.88566 -414.88566 195.81719 -0.44436029 131.569 456.32694 -414.88566 0 18899 -414.8895 -414.8895 80.281563 58.168412 90.166676 92.509603 -414.8895 0 Loop time of 0.115653 on 1 procs for 41 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.885663886 -414.889502727 -414.889502727 Force two-norm initial, final = 0.596425 0.182857 Force max component initial, final = 0.551518 0.111777 Final line search alpha, max atom move = 3.41277e-07 3.8147e-08 Iterations, force evaluations = 41 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072045 | 0.072045 | 0.072045 | 0.0 | 62.29 Neigh | 0.031221 | 0.031221 | 0.031221 | 0.0 | 27.00 Comm | 0.0044739 | 0.0044739 | 0.0044739 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.09 Other | | 0.007809 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18899 -414.89263 -414.89263 25.330443 53.439798 13.221546 9.3299854 -414.89263 0 18900 -414.89263 -414.89263 -15.899832 -0.56610943 -23.723598 -23.409787 -414.89263 0 18912 -414.89338 -414.89338 36.470468 80.187785 16.719357 12.504261 -414.89338 0 Loop time of 0.0383399 on 1 procs for 13 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89262839 -414.893383689 -414.893383689 Force two-norm initial, final = 0.0926075 0.120346 Force max component initial, final = 0.0646093 0.0969513 Final line search alpha, max atom move = 7.8693e-07 7.62939e-08 Iterations, force evaluations = 13 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031175 | 0.031175 | 0.031175 | 0.0 | 81.31 Neigh | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 6.66 Comm | 0.001184 | 0.001184 | 0.001184 | 0.0 | 3.09 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.003378 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18912 -414.85947 -414.85947 253.92296 224.17699 87.024949 450.56694 -414.85947 0 18938 -414.86668 -414.86668 34.086987 83.124511 10.516231 8.6202191 -414.86668 0 Loop time of 0.0458379 on 1 procs for 26 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85947242 -414.866675827 -414.866675827 Force two-norm initial, final = 0.646314 0.114766 Force max component initial, final = 0.54473 0.100554 Final line search alpha, max atom move = 7.42887e-07 7.47005e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030567 | 0.030567 | 0.030567 | 0.0 | 66.69 Neigh | 0.010619 | 0.010619 | 0.010619 | 0.0 | 23.17 Comm | 0.0016847 | 0.0016847 | 0.0016847 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.002928 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18938 -414.8481 -414.8481 252.79261 263.94552 75.669606 418.76271 -414.8481 0 18966 -414.855 -414.855 18.943871 -1.0645437 45.660637 12.235519 -414.855 0 Loop time of 0.0632081 on 1 procs for 28 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.848102773 -414.855001308 -414.855001308 Force two-norm initial, final = 0.622214 0.0907501 Force max component initial, final = 0.506574 0.0552816 Final line search alpha, max atom move = 8.49312e-07 4.69514e-08 Iterations, force evaluations = 28 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044285 | 0.044285 | 0.044285 | 0.0 | 70.06 Neigh | 0.012069 | 0.012069 | 0.012069 | 0.0 | 19.09 Comm | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004606 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18966 -414.8486 -414.8486 201.73665 156.95602 99.120486 349.13344 -414.8486 0 19000 -414.85479 -414.85479 58.917633 -71.226935 60.094327 187.88551 -414.85479 0 19018 -414.8571 -414.8571 -36.737716 -33.068446 -43.07678 -34.06792 -414.8571 0 Loop time of 0.0937481 on 1 procs for 52 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.848595145 -414.857102145 -414.857102145 Force two-norm initial, final = 0.499775 0.0877287 Force max component initial, final = 0.422576 0.0521689 Final line search alpha, max atom move = 1.0068e-06 5.25237e-08 Iterations, force evaluations = 52 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06008 | 0.06008 | 0.06008 | 0.0 | 64.09 Neigh | 0.023843 | 0.023843 | 0.023843 | 0.0 | 25.43 Comm | 0.0034547 | 0.0034547 | 0.0034547 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.07 Other | | 0.006288 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 53 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19018 -414.85909 -414.85909 88.808647 79.886933 -9.1139207 195.65293 -414.85909 0 19037 -414.85911 -414.85911 20.553518 11.188968 -53.802799 104.27438 -414.85911 0 Loop time of 0.081744 on 1 procs for 19 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859094628 -414.859106661 -414.859106661 Force two-norm initial, final = 0.268367 0.163675 Force max component initial, final = 0.236932 0.126276 Final line search alpha, max atom move = 3.02093e-07 3.8147e-08 Iterations, force evaluations = 19 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054011 | 0.054011 | 0.054011 | 0.0 | 66.07 Neigh | 0.018719 | 0.018719 | 0.018719 | 0.0 | 22.90 Comm | 0.0030563 | 0.0030563 | 0.0030563 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.00589 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19037 -414.86212 -414.86212 106.52036 94.347411 -33.641296 258.85495 -414.86212 0 19038 -414.86212 -414.86212 106.52036 94.347411 -33.641296 258.85495 -414.86212 0 Loop time of 0.018733 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86211586 -414.86211586 -414.86211586 Force two-norm initial, final = 0.356842 0.356842 Force max component initial, final = 0.313498 0.313498 Final line search alpha, max atom move = 6.08409e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015571 | 0.015571 | 0.015571 | 0.0 | 83.12 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 5.60 Comm | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001562 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19038 -414.86398 -414.86398 145.86556 137.66192 -27.476745 327.41149 -414.86398 0 19060 -414.86819 -414.86819 21.498955 -47.604724 53.164706 58.936883 -414.86819 0 Loop time of 0.0473409 on 1 procs for 22 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863975392 -414.868189058 -414.868189058 Force two-norm initial, final = 0.453131 0.128909 Force max component initial, final = 0.396526 0.0713736 Final line search alpha, max atom move = 6.05679e-07 4.32295e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030798 | 0.030798 | 0.030798 | 0.0 | 65.06 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 24.01 Comm | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.00334 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19060 -414.8676 -414.8676 11.174649 -51.466405 46.292555 38.697797 -414.8676 0 19061 -414.8676 -414.8676 11.174649 -51.466405 46.292555 38.697797 -414.8676 0 Loop time of 0.0215271 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867604243 -414.867604243 -414.867604243 Force two-norm initial, final = 0.115648 0.115648 Force max component initial, final = 0.0623482 0.0623482 Final line search alpha, max atom move = 6.11837e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017852 | 0.017852 | 0.017852 | 0.0 | 82.93 Neigh | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 5.10 Comm | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001924 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19061 -414.86409 -414.86409 -39.460317 -92.884358 28.640376 -54.136968 -414.86409 0 19063 -414.86413 -414.86413 51.251542 31.697702 82.892838 39.164086 -414.86413 0 Loop time of 0.020638 on 1 procs for 2 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864092963 -414.864131459 -414.864131459 Force two-norm initial, final = 0.153822 0.1389 Force max component initial, final = 0.112523 0.100404 Final line search alpha, max atom move = 6.03428e-07 6.05869e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018099 | 0.018099 | 0.018099 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001925 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19063 -414.85928 -414.85928 -35.820261 -41.211847 53.675889 -119.92482 -414.85928 0 19066 -414.85935 -414.85935 61.358422 65.909288 71.219039 46.946939 -414.85935 0 Loop time of 0.023056 on 1 procs for 3 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.8592752 -414.859345171 -414.859345171 Force two-norm initial, final = 0.196789 0.166953 Force max component initial, final = 0.145264 0.0862462 Final line search alpha, max atom move = 4.42303e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019179 | 0.019179 | 0.019179 | 0.0 | 83.18 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 4.89 Comm | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002048 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19066 -414.85554 -414.85554 -59.53342 -35.249878 29.713454 -173.06384 -414.85554 0 19068 -414.85558 -414.85558 111.58119 124.93078 140.29021 69.522585 -414.85558 0 Loop time of 0.0162091 on 1 procs for 2 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855538653 -414.855582091 -414.855582091 Force two-norm initial, final = 0.268388 0.289616 Force max component initial, final = 0.209601 0.169861 Final line search alpha, max atom move = 9.1586e-08 1.55569e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013722 | 0.013722 | 0.013722 | 0.0 | 84.65 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 4.57 Comm | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001225 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19068 -414.85533 -414.85533 -42.28138 -7.4021487 86.573811 -206.0158 -414.85533 0 19100 -414.86386 -414.86386 -32.886615 -103.84647 107.55909 -102.37247 -414.86386 0 19142 -414.865 -414.865 49.164591 25.817808 62.502723 59.173242 -414.865 0 Loop time of 0.136504 on 1 procs for 74 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855329235 -414.865002124 -414.865002124 Force two-norm initial, final = 0.357194 0.135904 Force max component initial, final = 0.249451 0.0756285 Final line search alpha, max atom move = 5.044e-07 3.8147e-08 Iterations, force evaluations = 74 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089252 | 0.089252 | 0.089252 | 0.0 | 65.38 Neigh | 0.0323 | 0.0323 | 0.0323 | 0.0 | 23.66 Comm | 0.005038 | 0.005038 | 0.005038 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.08 Other | | 0.00979 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19142 -414.87763 -414.87763 -155.21084 -147.01937 -10.246717 -308.36644 -414.87763 0 19149 -414.87932 -414.87932 15.864607 66.895893 -105.4741 86.172032 -414.87932 0 Loop time of 0.0239658 on 1 procs for 7 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.877629669 -414.87932041 -414.87932041 Force two-norm initial, final = 0.432032 0.194102 Force max component initial, final = 0.373178 0.127549 Final line search alpha, max atom move = 2.71027e-07 3.45693e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019011 | 0.019011 | 0.019011 | 0.0 | 79.33 Neigh | 0.0023942 | 0.0023942 | 0.0023942 | 0.0 | 9.99 Comm | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.001757 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19149 -414.90096 -414.90096 -188.9821 -83.738833 -183.48257 -299.7249 -414.90096 0 19157 -414.90464 -414.90464 18.257376 -29.995674 -8.2097536 92.977555 -414.90464 0 Loop time of 0.027499 on 1 procs for 8 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.900960633 -414.904642663 -414.904642663 Force two-norm initial, final = 0.465428 0.154412 Force max component initial, final = 0.362599 0.11249 Final line search alpha, max atom move = 3.39115e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021108 | 0.021108 | 0.021108 | 0.0 | 76.76 Neigh | 0.003442 | 0.003442 | 0.003442 | 0.0 | 12.52 Comm | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002051 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 7 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19157 -414.93537 -414.93537 -152.26414 -89.195777 -90.075246 -277.5214 -414.93537 0 19181 -414.9426 -414.9426 -29.470376 -65.157354 -16.625971 -6.6278019 -414.9426 0 Loop time of 0.0693378 on 1 procs for 24 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.935368824 -414.942601787 -414.942601787 Force two-norm initial, final = 0.403583 0.102658 Force max component initial, final = 0.335581 0.0787424 Final line search alpha, max atom move = 9.82722e-07 7.73819e-08 Iterations, force evaluations = 24 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045247 | 0.045247 | 0.045247 | 0.0 | 65.26 Neigh | 0.016431 | 0.016431 | 0.016431 | 0.0 | 23.70 Comm | 0.0026264 | 0.0026264 | 0.0026264 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.004976 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19181 -414.97888 -414.97888 -155.89341 -21.643381 -101.39388 -344.64297 -414.97888 0 19196 -414.98375 -414.98375 144.00507 107.3591 127.81579 196.84031 -414.98375 0 Loop time of 0.039454 on 1 procs for 15 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.978884042 -414.983750033 -414.983750033 Force two-norm initial, final = 0.457817 0.330889 Force max component initial, final = 0.416572 0.237974 Final line search alpha, max atom move = 5.78939e-08 1.37772e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027162 | 0.027162 | 0.027162 | 0.0 | 68.84 Neigh | 0.0080898 | 0.0080898 | 0.0080898 | 0.0 | 20.50 Comm | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002714 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19196 -415.01911 -415.01911 25.481613 160.25182 40.966317 -124.7733 -415.01911 0 19200 -415.02233 -415.02233 146.63362 452.58797 191.73399 -204.42111 -415.02233 0 19227 -415.02777 -415.02777 -29.662813 -30.443056 -27.081286 -31.464098 -415.02777 0 Loop time of 0.0583549 on 1 procs for 31 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.0191084 -415.027766007 -415.027766007 Force two-norm initial, final = 0.312035 0.0868894 Force max component initial, final = 0.193585 0.0380259 Final line search alpha, max atom move = 1.03653e-06 3.94148e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037529 | 0.037529 | 0.037529 | 0.0 | 64.31 Neigh | 0.014977 | 0.014977 | 0.014977 | 0.0 | 25.67 Comm | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 3.73 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.00361 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19227 -415.06138 -415.06138 -176.76466 -49.158816 -113.85343 -367.28175 -415.06138 0 19265 -415.07182 -415.07182 12.296719 87.829154 -21.106984 -29.832014 -415.07182 0 Loop time of 0.0853119 on 1 procs for 38 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.061384423 -415.071818035 -415.071818035 Force two-norm initial, final = 0.486677 0.123397 Force max component initial, final = 0.443601 0.105985 Final line search alpha, max atom move = 7.19855e-07 7.62939e-08 Iterations, force evaluations = 38 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059179 | 0.059179 | 0.059179 | 0.0 | 69.37 Neigh | 0.016823 | 0.016823 | 0.016823 | 0.0 | 19.72 Comm | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.08 Other | | 0.006293 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19265 -415.10347 -415.10347 -183.9969 -45.425299 -106.81242 -399.75297 -415.10347 0 19281 -415.10762 -415.10762 74.834562 82.169399 75.904975 66.429311 -415.10762 0 Loop time of 0.0453761 on 1 procs for 16 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.103467716 -415.107621424 -415.107621424 Force two-norm initial, final = 0.52242 0.17656 Force max component initial, final = 0.482538 0.0991079 Final line search alpha, max atom move = 3.84903e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028529 | 0.028529 | 0.028529 | 0.0 | 62.87 Neigh | 0.012239 | 0.012239 | 0.012239 | 0.0 | 26.97 Comm | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.002852 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19281 -415.13457 -415.13457 -164.84622 -164.7379 -12.351112 -317.44966 -415.13457 0 19300 -415.14088 -415.14088 -57.529144 4.9166963 -151.81028 -25.693847 -415.14088 0 19303 -415.14095 -415.14095 40.273973 72.620924 -6.188794 54.389788 -415.14095 0 Loop time of 0.0433831 on 1 procs for 22 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1345724 -415.140951872 -415.140951872 Force two-norm initial, final = 0.458434 0.13182 Force max component initial, final = 0.382992 0.0875755 Final line search alpha, max atom move = 4.35589e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032298 | 0.032298 | 0.032298 | 0.0 | 74.45 Neigh | 0.0065887 | 0.0065887 | 0.0065887 | 0.0 | 15.19 Comm | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 3.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.00307 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19303 -415.16289 -415.16289 -217.6566 -245.00926 -89.923913 -318.03664 -415.16289 0 19335 -415.16612 -415.16612 78.361043 110.90142 34.837635 89.34408 -415.16612 0 Loop time of 0.109376 on 1 procs for 32 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162892456 -415.166120733 -415.166120733 Force two-norm initial, final = 0.512361 0.2073 Force max component initial, final = 0.383525 0.133696 Final line search alpha, max atom move = 2.85326e-07 3.8147e-08 Iterations, force evaluations = 32 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070389 | 0.070389 | 0.070389 | 0.0 | 64.36 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 24.88 Comm | 0.0040514 | 0.0040514 | 0.0040514 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.08 Other | | 0.00763 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19335 -415.18066 -415.18066 -144.49682 -193.10263 -29.054408 -211.33342 -415.18066 0 19374 -415.19964 -415.19964 -103.085 -98.745342 -77.766594 -132.74308 -415.19964 0 Loop time of 0.0814271 on 1 procs for 39 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180655187 -415.199637931 -415.199637931 Force two-norm initial, final = 0.368937 0.234702 Force max component initial, final = 0.254726 0.160087 Final line search alpha, max atom move = 2.82664e-07 4.52507e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057033 | 0.057033 | 0.057033 | 0.0 | 70.04 Neigh | 0.014997 | 0.014997 | 0.014997 | 0.0 | 18.42 Comm | 0.0029216 | 0.0029216 | 0.0029216 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.10 Other | | 0.006397 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19374 -415.20751 -415.20751 -231.32341 -295.16024 -89.770491 -309.03951 -415.20751 0 19376 -415.20766 -415.20766 26.478211 -18.499525 133.26014 -35.325983 -415.20766 0 Loop time of 0.0215552 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207510656 -415.207664026 -415.207664026 Force two-norm initial, final = 0.531737 0.184498 Force max component initial, final = 0.372335 0.160506 Final line search alpha, max atom move = 2.5061e-07 4.02243e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017949 | 0.017949 | 0.017949 | 0.0 | 83.27 Neigh | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 4.95 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001879 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19376 -415.20292 -415.20292 35.600287 -35.103569 162.12742 -20.222995 -415.20292 0 19377 -415.20292 -415.20292 35.600287 -35.103569 162.12742 -20.222995 -415.20292 0 Loop time of 0.0191731 on 1 procs for 1 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.202917828 -415.202917828 -415.202917828 Force two-norm initial, final = 0.214927 0.214927 Force max component initial, final = 0.195266 0.195266 Final line search alpha, max atom move = 1.95359e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016853 | 0.016853 | 0.016853 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001777 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19377 -415.18865 -415.18865 175.52715 119.50501 232.27189 174.80456 -415.18865 0 19378 -415.18865 -415.18865 175.52715 119.50501 232.27189 174.80456 -415.18865 0 Loop time of 0.02162 on 1 procs for 1 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188650769 -415.188650769 -415.188650769 Force two-norm initial, final = 0.389609 0.389609 Force max component initial, final = 0.279748 0.279748 Final line search alpha, max atom move = 6.81809e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017846 | 0.017846 | 0.017846 | 0.0 | 82.54 Neigh | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 5.22 Comm | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001943 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19378 -415.16861 -415.16861 390.99285 345.58523 336.158 491.23531 -415.16861 0 19388 -415.17142 -415.17142 38.294246 27.101701 36.533196 51.247841 -415.17142 0 Loop time of 0.0368621 on 1 procs for 10 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.168609702 -415.171415989 -415.171415989 Force two-norm initial, final = 0.843958 0.107475 Force max component initial, final = 0.591643 0.0617333 Final line search alpha, max atom move = 6.17932e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024042 | 0.024042 | 0.024042 | 0.0 | 65.22 Neigh | 0.0089402 | 0.0089402 | 0.0089402 | 0.0 | 24.25 Comm | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.002508 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19388 -415.15177 -415.15177 263.31183 220.16674 152.24914 417.51961 -415.15177 0 19393 -415.15191 -415.15191 72.576335 77.407064 83.951587 56.370353 -415.15191 0 Loop time of 0.0227871 on 1 procs for 5 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151774507 -415.151910653 -415.151910653 Force two-norm initial, final = 0.606446 0.184589 Force max component initial, final = 0.503122 0.101206 Final line search alpha, max atom move = 3.25205e-07 3.29126e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017441 | 0.017441 | 0.017441 | 0.0 | 76.54 Neigh | 0.0029051 | 0.0029051 | 0.0029051 | 0.0 | 12.75 Comm | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.06 Other | | 0.001669 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19393 -415.13232 -415.13232 271.22286 178.19081 204.65619 430.82158 -415.13232 0 19398 -415.13267 -415.13267 164.30811 113.73122 136.47473 242.71837 -415.13267 0 Loop time of 0.0313001 on 1 procs for 5 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132322763 -415.132671825 -415.132671825 Force two-norm initial, final = 0.637552 0.399182 Force max component initial, final = 0.519289 0.292543 Final line search alpha, max atom move = 3.81594e-08 1.11632e-08 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024649 | 0.024649 | 0.024649 | 0.0 | 78.75 Neigh | 0.0028703 | 0.0028703 | 0.0028703 | 0.0 | 9.17 Comm | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.00277 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19398 -415.11512 -415.11512 330.9706 141.37622 247.44225 604.09333 -415.11512 0 19400 -415.11544 -415.11544 -42.189583 35.446518 -12.046804 -149.96846 -415.11544 0 19417 -415.12682 -415.12682 33.074576 41.408951 15.910959 41.903818 -415.12682 0 Loop time of 0.0434442 on 1 procs for 19 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11511821 -415.126823595 -415.126823595 Force two-norm initial, final = 0.838096 0.101254 Force max component initial, final = 0.728253 0.0505039 Final line search alpha, max atom move = 7.55327e-07 3.8147e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027526 | 0.027526 | 0.027526 | 0.0 | 63.36 Neigh | 0.011583 | 0.011583 | 0.011583 | 0.0 | 26.66 Comm | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 3.70 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.002691 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19417 -415.1172 -415.1172 162.36884 49.871885 102.17897 335.05567 -415.1172 0 19431 -415.12035 -415.12035 28.1031 -54.032164 93.646528 44.694938 -415.12035 0 Loop time of 0.02847 on 1 procs for 14 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11719956 -415.12035013 -415.12035013 Force two-norm initial, final = 0.437103 0.14949 Force max component initial, final = 0.404151 0.113017 Final line search alpha, max atom move = 3.37535e-07 3.8147e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023337 | 0.023337 | 0.023337 | 0.0 | 81.97 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 7.58 Comm | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002137 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19431 -415.11604 -415.11604 126.49653 -45.919974 150.04824 275.36131 -415.11604 0 19432 -415.11604 -415.11604 126.49653 -45.919974 150.04824 275.36131 -415.11604 0 Loop time of 0.0176251 on 1 procs for 1 steps with 116 atoms 113.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.116042787 -415.116042787 -415.116042787 Force two-norm initial, final = 0.388 0.388 Force max component initial, final = 0.332234 0.332234 Final line search alpha, max atom move = 5.74098e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014584 | 0.014584 | 0.014584 | 0.0 | 82.74 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 6.09 Comm | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001425 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19432 -415.11601 -415.11601 203.84637 -25.306903 172.82903 464.01699 -415.11601 0 19435 -415.11613 -415.11613 82.444714 49.677459 78.937295 118.71939 -415.11613 0 Loop time of 0.0243499 on 1 procs for 3 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.116007776 -415.116132963 -415.116132963 Force two-norm initial, final = 0.604232 0.200927 Force max component initial, final = 0.559855 0.143195 Final line search alpha, max atom move = 1.93336e-07 2.76847e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018388 | 0.018388 | 0.018388 | 0.0 | 75.51 Neigh | 0.0032208 | 0.0032208 | 0.0032208 | 0.0 | 13.23 Comm | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.17 Other | | 0.00191 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19435 -415.12054 -415.12054 136.21345 85.434809 67.214126 255.99141 -415.12054 0 19449 -415.12389 -415.12389 24.479274 38.520025 43.925568 -9.0077708 -415.12389 0 Loop time of 0.0376329 on 1 procs for 14 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120541132 -415.123885478 -415.123885478 Force two-norm initial, final = 0.349548 0.119065 Force max component initial, final = 0.308917 0.0530299 Final line search alpha, max atom move = 7.19348e-07 3.8147e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025669 | 0.025669 | 0.025669 | 0.0 | 68.21 Neigh | 0.0080366 | 0.0080366 | 0.0080366 | 0.0 | 21.36 Comm | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002517 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19449 -415.13244 -415.13244 34.66255 69.217709 1.0049473 33.764993 -415.13244 0 19450 -415.13244 -415.13244 34.66255 69.217709 1.0049473 33.764993 -415.13244 0 Loop time of 0.015939 on 1 procs for 1 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132436138 -415.132436138 -415.132436138 Force two-norm initial, final = 0.137066 0.137066 Force max component initial, final = 0.0835489 0.0835489 Final line search alpha, max atom move = 4.56583e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014052 | 0.014052 | 0.014052 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.17 Other | | 0.001401 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19450 -415.14319 -415.14319 7.6120279 70.785249 -65.036315 17.08715 -415.14319 0 19451 -415.14319 -415.14319 7.6120279 70.785249 -65.036315 17.08715 -415.14319 0 Loop time of 0.020349 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143194145 -415.143194145 -415.143194145 Force two-norm initial, final = 0.167068 0.167068 Force max component initial, final = 0.085441 0.085441 Final line search alpha, max atom move = 4.46472e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017802 | 0.017802 | 0.017802 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.14 Other | | 0.001926 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19451 -415.15463 -415.15463 -67.877155 5.5125663 -142.18412 -66.959911 -415.15463 0 19469 -415.1578 -415.1578 75.100375 18.624803 118.762 87.914323 -415.1578 0 Loop time of 0.0434051 on 1 procs for 18 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154634633 -415.157801241 -415.157801241 Force two-norm initial, final = 0.244212 0.182808 Force max component initial, final = 0.171623 0.143359 Final line search alpha, max atom move = 2.17021e-07 3.11119e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036853 | 0.036853 | 0.036853 | 0.0 | 84.91 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 2.50 Comm | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.12 Other | | 0.004105 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19469 -415.16996 -415.16996 -49.640352 -136.94751 39.622003 -51.595547 -415.16996 0 19471 -415.16999 -415.16999 53.941323 8.356238 100.72251 52.745219 -415.16999 0 Loop time of 0.0173039 on 1 procs for 2 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169958115 -415.169989515 -415.169989515 Force two-norm initial, final = 0.192913 0.150533 Force max component initial, final = 0.165265 0.121528 Final line search alpha, max atom move = 2.61991e-07 3.18391e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015214 | 0.015214 | 0.015214 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001577 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19471 -415.18055 -415.18055 -105.82509 -231.64062 37.010447 -122.8451 -415.18055 0 19481 -415.1821 -415.1821 17.913354 3.6053236 49.501311 0.6334285 -415.1821 0 Loop time of 0.026834 on 1 procs for 10 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180550837 -415.182102954 -415.182102954 Force two-norm initial, final = 0.342745 0.0747533 Force max component initial, final = 0.279499 0.0597087 Final line search alpha, max atom move = 1.6453e-06 9.82387e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021374 | 0.021374 | 0.021374 | 0.0 | 79.65 Neigh | 0.0025113 | 0.0025113 | 0.0025113 | 0.0 | 9.36 Comm | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002063 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19481 -415.19178 -415.19178 -130.18785 -239.22147 7.2594063 -158.60147 -415.19178 0 19496 -415.19294 -415.19294 45.052598 -29.23369 42.924964 121.46652 -415.19294 0 Loop time of 0.043565 on 1 procs for 15 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.191783592 -415.192942073 -415.192942073 Force two-norm initial, final = 0.357003 0.161357 Force max component initial, final = 0.288593 0.14653 Final line search alpha, max atom move = 2.60335e-07 3.8147e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030968 | 0.030968 | 0.030968 | 0.0 | 71.09 Neigh | 0.0076475 | 0.0076475 | 0.0076475 | 0.0 | 17.55 Comm | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003392 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19496 -415.19976 -415.19976 -28.354199 -154.06493 32.028003 36.974327 -415.19976 0 19498 -415.19977 -415.19977 55.680405 16.097157 77.540435 73.403624 -415.19977 0 Loop time of 0.0184581 on 1 procs for 2 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.199759449 -415.199769485 -415.199769485 Force two-norm initial, final = 0.201415 0.139679 Force max component initial, final = 0.185816 0.0935064 Final line search alpha, max atom move = 3.60262e-07 3.36868e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015337 | 0.015337 | 0.015337 | 0.0 | 83.09 Neigh | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 5.59 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001533 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19498 -415.20019 -415.20019 95.281962 76.325048 106.90907 102.61177 -415.20019 0 19499 -415.20019 -415.20019 95.281962 76.325048 106.90907 102.61177 -415.20019 0 Loop time of 0.0207911 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.200192954 -415.200192954 -415.200192954 Force two-norm initial, final = 0.204946 0.204946 Force max component initial, final = 0.128928 0.128928 Final line search alpha, max atom move = 2.95879e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017061 | 0.017061 | 0.017061 | 0.0 | 82.06 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 5.11 Comm | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.001988 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19499 -415.19147 -415.19147 236.7967 294.93704 171.01356 244.4395 -415.19147 0 19500 -415.19147 -415.19147 236.7967 294.93704 171.01356 244.4395 -415.19147 0 Loop time of 0.022388 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.191472778 -415.191472778 -415.191472778 Force two-norm initial, final = 0.506763 0.506763 Force max component initial, final = 0.355681 0.355681 Final line search alpha, max atom move = 2.68126e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018674 | 0.018674 | 0.018674 | 0.0 | 83.41 Neigh | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 4.74 Comm | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001989 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19500 -415.17182 -415.17182 433.90655 578.80876 254.16547 468.74541 -415.17182 0 19514 -415.17328 -415.17328 54.031781 17.893456 87.02759 57.174296 -415.17328 0 Loop time of 0.0272171 on 1 procs for 14 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171821578 -415.173275518 -415.173275518 Force two-norm initial, final = 0.955715 0.129653 Force max component initial, final = 0.698018 0.105025 Final line search alpha, max atom move = 5.69933e-07 5.98572e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021914 | 0.021914 | 0.021914 | 0.0 | 80.52 Neigh | 0.0021589 | 0.0021589 | 0.0021589 | 0.0 | 7.93 Comm | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.14 Other | | 0.002211 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19514 -415.14464 -415.14464 254.60175 266.11459 173.55326 324.1374 -415.14464 0 19515 -415.14464 -415.14464 254.60175 266.11459 173.55326 324.1374 -415.14464 0 Loop time of 0.0160201 on 1 procs for 1 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144636833 -415.144636833 -415.144636833 Force two-norm initial, final = 0.560966 0.560966 Force max component initial, final = 0.391098 0.391098 Final line search alpha, max atom move = 2.43845e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013375 | 0.013375 | 0.013375 | 0.0 | 83.49 Neigh | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 5.77 Comm | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.00123 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19515 -415.10518 -415.10518 423.18644 416.01247 247.62367 605.92316 -415.10518 0 19523 -415.11025 -415.11025 87.705713 89.598795 58.890806 114.62754 -415.11025 0 Loop time of 0.0277328 on 1 procs for 8 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.105181711 -415.110252333 -415.110252333 Force two-norm initial, final = 0.965889 0.21696 Force max component initial, final = 0.731095 0.138327 Final line search alpha, max atom move = 1.92393e-07 2.66132e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020669 | 0.020669 | 0.020669 | 0.0 | 74.53 Neigh | 0.0039573 | 0.0039573 | 0.0039573 | 0.0 | 14.27 Comm | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.002162 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19523 -415.06651 -415.06651 214.11008 122.05324 127.98952 392.28749 -415.06651 0 19538 -415.07045 -415.07045 102.39286 39.663139 120.63149 146.88395 -415.07045 0 Loop time of 0.043304 on 1 procs for 15 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066509149 -415.070451921 -415.070451921 Force two-norm initial, final = 0.536544 0.239686 Force max component initial, final = 0.473568 0.177304 Final line search alpha, max atom move = 1.71725e-07 3.04476e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029264 | 0.029264 | 0.029264 | 0.0 | 67.58 Neigh | 0.0091653 | 0.0091653 | 0.0091653 | 0.0 | 21.17 Comm | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.003267 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19538 -415.02137 -415.02137 195.31411 -31.606619 185.80725 431.74171 -415.02137 0 19573 -415.02652 -415.02652 42.019228 17.718375 32.814797 75.524511 -415.02652 0 Loop time of 0.070127 on 1 procs for 35 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.021370733 -415.026523225 -415.026523225 Force two-norm initial, final = 0.582623 0.105215 Force max component initial, final = 0.521306 0.0911734 Final line search alpha, max atom move = 6.35112e-07 5.79053e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043299 | 0.043299 | 0.043299 | 0.0 | 61.74 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 27.02 Comm | 0.0027785 | 0.0027785 | 0.0027785 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.09 Other | | 0.005038 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19573 -414.97583 -414.97583 130.8817 -99.504775 100.67595 391.47394 -414.97583 0 19594 -414.97769 -414.97769 8.6726203 -6.687982 15.137515 17.568328 -414.97769 0 Loop time of 0.0534189 on 1 procs for 21 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.97583018 -414.977688776 -414.977688776 Force two-norm initial, final = 0.516974 0.0496009 Force max component initial, final = 0.472839 0.0212135 Final line search alpha, max atom move = 3.66834e-06 7.78183e-08 Iterations, force evaluations = 21 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035819 | 0.035819 | 0.035819 | 0.0 | 67.05 Neigh | 0.011539 | 0.011539 | 0.011539 | 0.0 | 21.60 Comm | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.004022 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19594 -414.92713 -414.92713 121.99252 -85.857336 83.182848 368.65206 -414.92713 0 19600 -414.92838 -414.92838 -510.35385 -791.92575 -576.51783 -162.61799 -414.92838 0 19618 -414.93004 -414.93004 7.5139265 34.118879 -11.843197 0.26609759 -414.93004 0 Loop time of 0.0490458 on 1 procs for 24 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.927134565 -414.930041401 -414.930041401 Force two-norm initial, final = 0.482747 0.063439 Force max component initial, final = 0.44539 0.0412494 Final line search alpha, max atom move = 1.84958e-06 7.62939e-08 Iterations, force evaluations = 24 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03604 | 0.03604 | 0.03604 | 0.0 | 73.48 Neigh | 0.0074854 | 0.0074854 | 0.0074854 | 0.0 | 15.26 Comm | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 3.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.00382 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19618 -414.88556 -414.88556 178.07479 72.839415 57.357237 404.02772 -414.88556 0 19646 -414.89066 -414.89066 76.591167 75.816164 117.3658 36.591534 -414.89066 0 Loop time of 0.0534151 on 1 procs for 28 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.885560986 -414.890661059 -414.890661059 Force two-norm initial, final = 0.518346 0.181911 Force max component initial, final = 0.488285 0.141931 Final line search alpha, max atom move = 2.68772e-07 3.8147e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038052 | 0.038052 | 0.038052 | 0.0 | 71.24 Neigh | 0.0095086 | 0.0095086 | 0.0095086 | 0.0 | 17.80 Comm | 0.001862 | 0.001862 | 0.001862 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003946 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19646 -414.89556 -414.89556 12.466055 70.735865 31.990858 -65.328558 -414.89556 0 19650 -414.89559 -414.89559 38.678935 63.704331 39.88666 12.445812 -414.89559 0 Loop time of 0.022706 on 1 procs for 4 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.895561633 -414.89559073 -414.89559073 Force two-norm initial, final = 0.131501 0.103258 Force max component initial, final = 0.0855189 0.077011 Final line search alpha, max atom move = 1.00421e-06 7.73352e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016069 | 0.016069 | 0.016069 | 0.0 | 70.77 Neigh | 0.0042124 | 0.0042124 | 0.0042124 | 0.0 | 18.55 Comm | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001622 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19650 -414.8635 -414.8635 253.5896 216.13712 108.7002 435.93149 -414.8635 0 19700 -414.87182 -414.87182 -60.289691 -65.015972 -124.03147 8.1783665 -414.87182 0 19748 -414.8731 -414.8731 34.867479 96.664241 1.2520065 6.6861894 -414.8731 0 Loop time of 0.158811 on 1 procs for 98 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863500677 -414.87309548 -414.87309548 Force two-norm initial, final = 0.61658 0.121165 Force max component initial, final = 0.527014 0.116943 Final line search alpha, max atom move = 6.52402e-07 7.62939e-08 Iterations, force evaluations = 98 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10089 | 0.10089 | 0.10089 | 0.0 | 63.53 Neigh | 0.041233 | 0.041233 | 0.041233 | 0.0 | 25.96 Comm | 0.0059047 | 0.0059047 | 0.0059047 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.08 Other | | 0.01064 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 91 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19748 -414.85707 -414.85707 244.32204 273.77291 65.440672 393.75254 -414.85707 0 19765 -414.8594 -414.8594 67.082168 80.710676 98.925897 21.609931 -414.8594 0 Loop time of 0.04758 on 1 procs for 17 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85706977 -414.859403125 -414.859403125 Force two-norm initial, final = 0.598334 0.166632 Force max component initial, final = 0.476321 0.119752 Final line search alpha, max atom move = 2.7372e-07 3.27784e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030221 | 0.030221 | 0.030221 | 0.0 | 63.52 Neigh | 0.012133 | 0.012133 | 0.012133 | 0.0 | 25.50 Comm | 0.001806 | 0.001806 | 0.001806 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003385 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19765 -414.85268 -414.85268 241.69429 233.10454 151.50412 340.4742 -414.85268 0 19787 -414.85623 -414.85623 13.933376 37.624578 23.971506 -19.795955 -414.85623 0 Loop time of 0.058737 on 1 procs for 22 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.852683796 -414.856234362 -414.856234362 Force two-norm initial, final = 0.548007 0.0907135 Force max component initial, final = 0.412032 0.0455508 Final line search alpha, max atom move = 8.41424e-07 3.83275e-08 Iterations, force evaluations = 22 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038899 | 0.038899 | 0.038899 | 0.0 | 66.23 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 22.68 Comm | 0.0021946 | 0.0021946 | 0.0021946 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004275 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19787 -414.85629 -414.85629 138.17767 150.02532 57.625748 206.88193 -414.85629 0 19790 -414.85633 -414.85633 26.439773 22.48077 67.819937 -10.981389 -414.85633 0 Loop time of 0.025387 on 1 procs for 3 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856287572 -414.856329363 -414.856329363 Force two-norm initial, final = 0.330107 0.126316 Force max component initial, final = 0.250481 0.0821399 Final line search alpha, max atom move = 4.11965e-07 3.38388e-08 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019546 | 0.019546 | 0.019546 | 0.0 | 76.99 Neigh | 0.003006 | 0.003006 | 0.003006 | 0.0 | 11.84 Comm | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.13 Other | | 0.002003 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19790 -414.85768 -414.85768 109.89861 103.49479 87.231246 138.96981 -414.85768 0 19791 -414.85768 -414.85768 109.89861 103.49479 87.231246 138.96981 -414.85768 0 Loop time of 0.023139 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857675749 -414.857675749 -414.857675749 Force two-norm initial, final = 0.265541 0.265541 Force max component initial, final = 0.168285 0.168285 Final line search alpha, max atom move = 1.13341e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019122 | 0.019122 | 0.019122 | 0.0 | 82.64 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 4.79 Comm | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.002204 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19791 -414.85868 -414.85868 145.71873 143.89703 92.450385 200.80878 -414.85868 0 19792 -414.85868 -414.85868 145.71873 143.89703 92.450385 200.80878 -414.85868 0 Loop time of 0.0211799 on 1 procs for 1 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858681605 -414.858681605 -414.858681605 Force two-norm initial, final = 0.348526 0.348526 Force max component initial, final = 0.243168 0.243168 Final line search alpha, max atom move = 7.84375e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017429 | 0.017429 | 0.017429 | 0.0 | 82.29 Neigh | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 5.25 Comm | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001983 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19792 -414.85865 -414.85865 129.22399 136.19742 83.137626 168.33691 -414.85865 0 19793 -414.85865 -414.85865 129.22399 136.19742 83.137626 168.33691 -414.85865 0 Loop time of 0.0210421 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858648802 -414.858648802 -414.858648802 Force two-norm initial, final = 0.310385 0.310385 Force max component initial, final = 0.203847 0.203847 Final line search alpha, max atom move = 9.35679e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017429 | 0.017429 | 0.017429 | 0.0 | 82.83 Neigh | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 5.01 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001919 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19793 -414.85772 -414.85772 63.187722 83.207182 59.728047 46.627936 -414.85772 0 19795 -414.85772 -414.85772 38.06238 55.371217 34.060493 24.755429 -414.85772 0 Loop time of 0.0188861 on 1 procs for 2 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85771919 -414.85772281 -414.85772281 Force two-norm initial, final = 0.171605 0.134088 Force max component initial, final = 0.100759 0.0670526 Final line search alpha, max atom move = 5.68911e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016699 | 0.016699 | 0.016699 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001602 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19795 -414.85693 -414.85693 -70.133726 -34.240586 -3.442713 -172.71788 -414.85693 0 19798 -414.85698 -414.85698 29.911577 44.592987 53.183453 -8.0417088 -414.85698 0 Loop time of 0.0240359 on 1 procs for 3 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856934068 -414.856975927 -414.856975927 Force two-norm initial, final = 0.224882 0.110287 Force max component initial, final = 0.209158 0.0643927 Final line search alpha, max atom move = 5.92411e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018909 | 0.018909 | 0.018909 | 0.0 | 78.67 Neigh | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 9.03 Comm | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002049 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19798 -414.85818 -414.85818 -112.84111 -75.103752 2.5019802 -265.92156 -414.85818 0 19800 -414.85824 -414.85824 73.152803 102.17938 146.4293 -29.150271 -414.85824 0 Loop time of 0.021558 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858181836 -414.858244532 -414.858244532 Force two-norm initial, final = 0.344988 0.234696 Force max component initial, final = 0.321981 0.177253 Final line search alpha, max atom move = 2.13759e-07 3.78894e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017726 | 0.017726 | 0.017726 | 0.0 | 82.23 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 6.71 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001709 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19800 -414.86361 -414.86361 -99.671549 -45.872771 84.282396 -337.42427 -414.86361 0 19802 -414.8638 -414.8638 142.7089 172.31533 216.94216 38.869206 -414.8638 0 Loop time of 0.0206971 on 1 procs for 2 steps with 116 atoms 116.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863605237 -414.863804936 -414.863804936 Force two-norm initial, final = 0.452644 0.373405 Force max component initial, final = 0.408454 0.262495 Final line search alpha, max atom move = 5.93027e-08 1.55666e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017264 | 0.017264 | 0.017264 | 0.0 | 83.41 Neigh | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 5.25 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.13 Other | | 0.001696 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19802 -414.87514 -414.87514 -51.996608 3.6615559 146.96327 -306.61465 -414.87514 0 19818 -414.88383 -414.88383 16.7332 13.341652 1.223467 35.634481 -414.88383 0 Loop time of 0.0511918 on 1 procs for 16 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875141653 -414.883829904 -414.883829904 Force two-norm initial, final = 0.483906 0.0742425 Force max component initial, final = 0.371032 0.0431332 Final line search alpha, max atom move = 1.14215e-06 4.92646e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031979 | 0.031979 | 0.031979 | 0.0 | 62.47 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 26.89 Comm | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.003485 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19818 -414.90865 -414.90865 -183.89108 -128.81898 -75.939768 -346.9145 -414.90865 0 19840 -414.91477 -414.91477 40.185955 49.597976 13.723366 57.236523 -414.91477 0 Loop time of 0.0538011 on 1 procs for 22 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.908653426 -414.914771394 -414.914771394 Force two-norm initial, final = 0.480455 0.103974 Force max component initial, final = 0.419606 0.0692381 Final line search alpha, max atom move = 6.05892e-07 4.19508e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035882 | 0.035882 | 0.035882 | 0.0 | 66.69 Neigh | 0.012089 | 0.012089 | 0.012089 | 0.0 | 22.47 Comm | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.06 Other | | 0.003841 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19840 -414.94999 -414.94999 -116.06946 17.417335 -60.043454 -305.58226 -414.94999 0 19850 -414.95217 -414.95217 51.402663 0.7793041 51.207818 102.22087 -414.95217 0 Loop time of 0.0313261 on 1 procs for 10 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.949985608 -414.952166021 -414.952166021 Force two-norm initial, final = 0.398046 0.158765 Force max component initial, final = 0.36939 0.123598 Final line search alpha, max atom move = 2.7791e-07 3.4349e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020668 | 0.020668 | 0.020668 | 0.0 | 65.98 Neigh | 0.0074499 | 0.0074499 | 0.0074499 | 0.0 | 23.78 Comm | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.002054 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19850 -414.98873 -414.98873 -63.206681 47.546775 -18.676924 -218.48989 -414.98873 0 19865 -414.9956 -414.9956 28.141036 26.570509 1.2973728 56.555225 -414.9956 0 Loop time of 0.0384068 on 1 procs for 15 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.988728762 -414.995600603 -414.995600603 Force two-norm initial, final = 0.317003 0.115287 Force max component initial, final = 0.264024 0.0683624 Final line search alpha, max atom move = 5.58011e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024983 | 0.024983 | 0.024983 | 0.0 | 65.05 Neigh | 0.0095677 | 0.0095677 | 0.0095677 | 0.0 | 24.91 Comm | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002359 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19865 -415.03153 -415.03153 -78.200456 77.397595 -62.221649 -249.77732 -415.03153 0 19893 -415.04027 -415.04027 -76.751743 -49.73318 -126.58291 -53.939137 -415.04027 0 Loop time of 0.0553119 on 1 procs for 28 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.031533349 -415.04026982 -415.04026982 Force two-norm initial, final = 0.365728 0.198642 Force max component initial, final = 0.30173 0.152855 Final line search alpha, max atom move = 1.98221e-07 3.02992e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037662 | 0.037662 | 0.037662 | 0.0 | 68.09 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 21.93 Comm | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.00356 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19893 -415.07404 -415.07404 -212.42237 -77.546953 -183.63115 -376.089 -415.07404 0 19900 -415.07669 -415.07669 -5.2299123 30.975013 -4.1682692 -42.496481 -415.07669 0 19941 -415.08195 -415.08195 26.185077 26.3677 34.413155 17.774376 -415.08195 0 Loop time of 0.0919499 on 1 procs for 48 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.074044832 -415.081945857 -415.081945857 Force two-norm initial, final = 0.53929 0.0697686 Force max component initial, final = 0.45419 0.0415388 Final line search alpha, max atom move = 1.57436e-06 6.5397e-08 Iterations, force evaluations = 48 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065599 | 0.065599 | 0.065599 | 0.0 | 71.34 Neigh | 0.015922 | 0.015922 | 0.015922 | 0.0 | 17.32 Comm | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 3.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.007191 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19941 -415.11277 -415.11277 -156.64542 -116.10767 -20.295843 -333.53275 -415.11277 0 19956 -415.11613 -415.11613 181.60648 174.15211 151.91319 218.75413 -415.11613 0 Loop time of 0.0453811 on 1 procs for 15 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.112772303 -415.116128189 -415.116128189 Force two-norm initial, final = 0.443371 0.392958 Force max component initial, final = 0.402566 0.264084 Final line search alpha, max atom move = 4.80786e-08 1.26968e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030541 | 0.030541 | 0.030541 | 0.0 | 67.30 Neigh | 0.010009 | 0.010009 | 0.010009 | 0.0 | 22.06 Comm | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003148 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19956 -415.14121 -415.14121 -36.794765 -69.382769 96.684068 -137.6856 -415.14121 0 19969 -415.14386 -415.14386 49.102857 58.321794 18.041792 70.944986 -415.14386 0 Loop time of 0.040035 on 1 procs for 13 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141210388 -415.143859528 -415.143859528 Force two-norm initial, final = 0.2708 0.143912 Force max component initial, final = 0.166082 0.0855929 Final line search alpha, max atom move = 4.45679e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029478 | 0.029478 | 0.029478 | 0.0 | 73.63 Neigh | 0.0061162 | 0.0061162 | 0.0061162 | 0.0 | 15.28 Comm | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.003102 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19969 -415.16165 -415.16165 -169.80532 -231.12852 -30.573439 -247.714 -415.16165 0 20000 -415.17418 -415.17418 212.45299 133.32449 250.64999 253.38449 -415.17418 0 20010 -415.17524 -415.17524 60.947456 108.16015 48.964997 25.717217 -415.17524 0 Loop time of 0.064908 on 1 procs for 41 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161647645 -415.175242541 -415.175242541 Force two-norm initial, final = 0.432064 0.164636 Force max component initial, final = 0.298746 0.130359 Final line search alpha, max atom move = 2.29424e-07 2.99075e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049293 | 0.049293 | 0.049293 | 0.0 | 75.94 Neigh | 0.0084014 | 0.0084014 | 0.0084014 | 0.0 | 12.94 Comm | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 3.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.005079 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20010 -415.18865 -415.18865 -117.74904 -146.81536 35.400599 -241.83237 -415.18865 0 20013 -415.1887 -415.1887 31.399495 22.109649 78.753029 -6.6641924 -415.1887 0 Loop time of 0.0219419 on 1 procs for 3 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188646874 -415.188704153 -415.188704153 Force two-norm initial, final = 0.35798 0.140794 Force max component initial, final = 0.291462 0.0948828 Final line search alpha, max atom move = 4.02043e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018344 | 0.018344 | 0.018344 | 0.0 | 83.60 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 4.99 Comm | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001838 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20013 -415.19047 -415.19047 -52.123113 -117.60759 90.451444 -129.21319 -415.19047 0 20015 -415.19054 -415.19054 94.314146 71.411388 142.94989 68.581163 -415.19054 0 Loop time of 0.023469 on 1 procs for 2 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.190466555 -415.190538592 -415.190538592 Force two-norm initial, final = 0.264871 0.24046 Force max component initial, final = 0.155699 0.172197 Final line search alpha, max atom move = 1.52504e-07 2.62608e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019571 | 0.019571 | 0.019571 | 0.0 | 83.39 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 4.52 Comm | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.13 Other | | 0.002121 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20015 -415.18269 -415.18269 126.94084 92.605846 178.63448 109.58218 -415.18269 0 20016 -415.18269 -415.18269 126.94084 92.605846 178.63448 109.58218 -415.18269 0 Loop time of 0.0176709 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.182686659 -415.182686659 -415.182686659 Force two-norm initial, final = 0.294414 0.294414 Force max component initial, final = 0.215208 0.215208 Final line search alpha, max atom move = 8.86283e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015535 | 0.015535 | 0.015535 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001574 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20016 -415.16814 -415.16814 261.98394 253.86966 233.08013 299.00203 -415.16814 0 20017 -415.16814 -415.16814 261.98394 253.86966 233.08013 299.00203 -415.16814 0 Loop time of 0.017823 on 1 procs for 1 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.168142444 -415.168142444 -415.168142444 Force two-norm initial, final = 0.555019 0.555019 Force max component initial, final = 0.360219 0.360219 Final line search alpha, max atom move = 2.64749e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015177 | 0.015177 | 0.015177 | 0.0 | 85.15 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.10 Comm | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001398 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20017 -415.14993 -415.14993 452.9753 466.90357 303.70097 588.32137 -415.14993 0 20040 -415.15191 -415.15191 41.209966 54.905175 -13.742787 82.467509 -415.15191 0 Loop time of 0.0559092 on 1 procs for 23 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149930624 -415.151910215 -415.151910215 Force two-norm initial, final = 0.981693 0.129716 Force max component initial, final = 0.708773 0.0993723 Final line search alpha, max atom move = 3.83879e-07 3.8147e-08 Iterations, force evaluations = 23 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038777 | 0.038777 | 0.038777 | 0.0 | 69.36 Neigh | 0.010963 | 0.010963 | 0.010963 | 0.0 | 19.61 Comm | 0.0019915 | 0.0019915 | 0.0019915 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.004127 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20040 -415.13398 -415.13398 235.14051 227.74598 66.600017 411.07554 -415.13398 0 20045 -415.13409 -415.13409 70.724133 69.768629 58.79043 83.613339 -415.13409 0 Loop time of 0.0240629 on 1 procs for 5 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133983408 -415.134089713 -415.134089713 Force two-norm initial, final = 0.579241 0.173843 Force max component initial, final = 0.495526 0.100775 Final line search alpha, max atom move = 2.96777e-07 2.99076e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018865 | 0.018865 | 0.018865 | 0.0 | 78.40 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 10.45 Comm | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001858 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20045 -415.11692 -415.11692 240.08246 158.46418 147.31808 414.46512 -415.11692 0 20050 -415.11722 -415.11722 108.19469 47.166432 54.011293 223.40634 -415.11722 0 Loop time of 0.0288539 on 1 procs for 5 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.116924483 -415.117222189 -415.117222189 Force two-norm initial, final = 0.584813 0.319501 Force max component initial, final = 0.499729 0.269366 Final line search alpha, max atom move = 6.70191e-08 1.80527e-08 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022324 | 0.022324 | 0.022324 | 0.0 | 77.37 Neigh | 0.0032732 | 0.0032732 | 0.0032732 | 0.0 | 11.34 Comm | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002304 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20050 -415.10239 -415.10239 250.01699 70.24668 140.43525 539.36905 -415.10239 0 20080 -415.11061 -415.11061 76.498697 21.943546 175.95274 31.599799 -415.11061 0 Loop time of 0.0539749 on 1 procs for 30 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10239406 -415.110609451 -415.110609451 Force two-norm initial, final = 0.708315 0.221576 Force max component initial, final = 0.650449 0.212373 Final line search alpha, max atom move = 1.79623e-07 3.8147e-08 Iterations, force evaluations = 30 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03664 | 0.03664 | 0.03664 | 0.0 | 67.88 Neigh | 0.011971 | 0.011971 | 0.011971 | 0.0 | 22.18 Comm | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.003381 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20080 -415.10264 -415.10264 183.39117 27.113351 244.72406 278.33611 -415.10264 0 20094 -415.1041 -415.1041 47.922064 -17.567742 59.945032 101.3889 -415.1041 0 Loop time of 0.0365291 on 1 procs for 14 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102642117 -415.104099599 -415.104099599 Force two-norm initial, final = 0.454413 0.151807 Force max component initial, final = 0.335793 0.122322 Final line search alpha, max atom move = 2.92127e-07 3.57337e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024644 | 0.024644 | 0.024644 | 0.0 | 67.47 Neigh | 0.0079744 | 0.0079744 | 0.0079744 | 0.0 | 21.83 Comm | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002524 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20094 -415.10081 -415.10081 130.82677 -11.039561 105.58925 297.93063 -415.10081 0 20095 -415.10081 -415.10081 130.82677 -11.039561 105.58925 297.93063 -415.10081 0 Loop time of 0.015414 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.100810144 -415.100810144 -415.100810144 Force two-norm initial, final = 0.387419 0.387419 Force max component initial, final = 0.359517 0.359517 Final line search alpha, max atom move = 5.30532e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013067 | 0.013067 | 0.013067 | 0.0 | 84.78 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.74 Comm | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001168 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20095 -415.10175 -415.10175 197.17143 10.182554 123.84573 457.48599 -415.10175 0 20100 -415.10236 -415.10236 433.06429 283.28085 385.61488 630.29715 -415.10236 0 20143 -415.10437 -415.10437 109.62641 182.01706 87.551091 59.311088 -415.10437 0 Loop time of 0.0955999 on 1 procs for 48 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101752377 -415.10436806 -415.10436806 Force two-norm initial, final = 0.577868 0.254934 Force max component initial, final = 0.552054 0.219768 Final line search alpha, max atom move = 1.59124e-07 3.49704e-08 Iterations, force evaluations = 48 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060609 | 0.060609 | 0.060609 | 0.0 | 63.40 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 25.64 Comm | 0.0037386 | 0.0037386 | 0.0037386 | 0.0 | 3.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.08 Other | | 0.006637 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20143 -415.11008 -415.11008 146.0861 216.08712 76.353124 145.81806 -415.11008 0 20145 -415.11009 -415.11009 82.098694 144.71874 18.621002 82.956342 -415.11009 0 Loop time of 0.020788 on 1 procs for 2 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110080912 -415.110087316 -415.110087316 Force two-norm initial, final = 0.328787 0.204107 Force max component initial, final = 0.260806 0.174676 Final line search alpha, max atom move = 2.18387e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018232 | 0.018232 | 0.018232 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001945 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20145 -415.11923 -415.11923 93.851421 179.20433 -16.725133 119.07506 -415.11923 0 20146 -415.11923 -415.11923 93.851421 179.20433 -16.725133 119.07506 -415.11923 0 Loop time of 0.015023 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119232591 -415.119232591 -415.119232591 Force two-norm initial, final = 0.262259 0.262259 Force max component initial, final = 0.216309 0.216309 Final line search alpha, max atom move = 1.76354e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013358 | 0.013358 | 0.013358 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.14 Other | | 0.00122 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20146 -415.13085 -415.13085 73.408227 187.11749 -65.838432 98.945617 -415.13085 0 20147 -415.13085 -415.13085 73.408227 187.11749 -65.838432 98.945617 -415.13085 0 Loop time of 0.0192361 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130852319 -415.130852319 -415.130852319 Force two-norm initial, final = 0.271658 0.271658 Force max component initial, final = 0.225861 0.225861 Final line search alpha, max atom move = 1.68896e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016906 | 0.016906 | 0.016906 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001755 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20147 -415.14356 -415.14356 9.9218462 131.7726 -117.53349 15.526436 -415.14356 0 20153 -415.14414 -415.14414 41.468785 66.270651 -2.741817 60.87752 -415.14414 0 Loop time of 0.027247 on 1 procs for 6 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143556805 -415.144143486 -415.144143486 Force two-norm initial, final = 0.22952 0.112033 Force max component initial, final = 0.159057 0.079976 Final line search alpha, max atom move = 8.81254e-07 7.04792e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021698 | 0.021698 | 0.021698 | 0.0 | 79.64 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 7.92 Comm | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002505 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20153 -415.15722 -415.15722 -68.692451 -77.073143 -49.653236 -79.350973 -415.15722 0 20163 -415.15771 -415.15771 33.344622 22.368504 47.307534 30.357827 -415.15771 0 Loop time of 0.0332491 on 1 procs for 10 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157222036 -415.15771423 -415.15771423 Force two-norm initial, final = 0.158443 0.0773041 Force max component initial, final = 0.0957755 0.0570937 Final line search alpha, max atom move = 3.74765e-06 2.13967e-07 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027189 | 0.027189 | 0.027189 | 0.0 | 81.77 Neigh | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 6.13 Comm | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002939 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20163 -415.1705 -415.1705 -109.47469 -195.37557 8.9456316 -141.99414 -415.1705 0 20167 -415.17063 -415.17063 22.242156 47.39928 -13.697077 33.024264 -415.17063 0 Loop time of 0.0276351 on 1 procs for 4 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170504065 -415.170627799 -415.170627799 Force two-norm initial, final = 0.297449 0.091923 Force max component initial, final = 0.235781 0.0572077 Final line search alpha, max atom move = 7.63821e-07 4.36965e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023177 | 0.023177 | 0.023177 | 0.0 | 83.87 Neigh | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 3.79 Comm | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002546 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20167 -415.18162 -415.18162 -112.28357 -171.61229 -39.784444 -125.45399 -415.18162 0 20174 -415.18307 -415.18307 122.34252 228.78742 4.0328074 134.20732 -415.18307 0 Loop time of 0.0282481 on 1 procs for 7 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1816162 -415.183065248 -415.183065248 Force two-norm initial, final = 0.284862 0.323696 Force max component initial, final = 0.207066 0.276096 Final line search alpha, max atom move = 5.80744e-08 1.60341e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024664 | 0.024664 | 0.024664 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002769 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20174 -415.19175 -415.19175 48.168996 115.17499 -10.87011 40.202113 -415.19175 0 20175 -415.19175 -415.19175 48.168996 115.17499 -10.87011 40.202113 -415.19175 0 Loop time of 0.0143909 on 1 procs for 1 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.191748858 -415.191748858 -415.191748858 Force two-norm initial, final = 0.157828 0.157828 Force max component initial, final = 0.138924 0.138924 Final line search alpha, max atom move = 2.74588e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012699 | 0.012699 | 0.012699 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001276 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20175 -415.19411 -415.19411 64.258448 155.85803 -6.0199275 42.937246 -415.19411 0 20200 -415.19412 -415.19412 49.815426 136.23404 -16.783221 29.995454 -415.19412 0 20216 -415.19412 -415.19412 49.815424 136.23404 -16.783222 29.995453 -415.19412 0 Loop time of 0.0969291 on 1 procs for 41 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.194114019 -415.194117217 -415.194117217 Force two-norm initial, final = 0.20268 0.178106 Force max component initial, final = 0.187996 0.164326 Final line search alpha, max atom move = 2.32142e-07 3.8147e-08 Iterations, force evaluations = 41 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084553 | 0.084553 | 0.084553 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027583 | 0.0027583 | 0.0027583 | 0.0 | 2.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.11 Other | | 0.009497 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20216 -415.18762 -415.18762 154.56411 315.63047 12.460197 135.60167 -415.18762 0 20217 -415.18762 -415.18762 154.56411 315.63047 12.460197 135.60167 -415.18762 0 Loop time of 0.02107 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.187617505 -415.187617505 -415.187617505 Force two-norm initial, final = 0.417878 0.417878 Force max component initial, final = 0.380721 0.380721 Final line search alpha, max atom move = 5.00983e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018369 | 0.018369 | 0.018369 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002032 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20217 -415.17062 -415.17062 314.65066 563.02274 59.309285 321.61997 -415.17062 0 20218 -415.17062 -415.17062 314.65066 563.02274 59.309285 321.61997 -415.17062 0 Loop time of 0.018558 on 1 procs for 1 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.17062211 -415.17062211 -415.17062211 Force two-norm initial, final = 0.792291 0.792291 Force max component initial, final = 0.679132 0.679132 Final line search alpha, max atom move = 1.40426e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016356 | 0.016356 | 0.016356 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001619 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20218 -415.14271 -415.14271 485.31458 789.76011 110.24107 555.94256 -415.14271 0 20232 -415.14608 -415.14608 55.603484 84.880917 -2.5420915 84.471627 -415.14608 0 Loop time of 0.0337269 on 1 procs for 14 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142706938 -415.146076006 -415.146076006 Force two-norm initial, final = 1.18867 0.146609 Force max component initial, final = 0.952628 0.102372 Final line search alpha, max atom move = 3.38008e-07 3.46025e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024433 | 0.024433 | 0.024433 | 0.0 | 72.44 Neigh | 0.0055325 | 0.0055325 | 0.0055325 | 0.0 | 16.40 Comm | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002615 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20232 -415.11115 -415.11115 203.34991 226.9708 46.360736 336.71821 -415.11115 0 20233 -415.11115 -415.11115 203.34991 226.9708 46.360736 336.71821 -415.11115 0 Loop time of 0.018137 on 1 procs for 1 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111154699 -415.111154699 -415.111154699 Force two-norm initial, final = 0.508263 0.508263 Force max component initial, final = 0.4064 0.4064 Final line search alpha, max atom move = 4.69328e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015424 | 0.015424 | 0.015424 | 0.0 | 85.04 Neigh | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 3.92 Comm | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001464 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20233 -415.06653 -415.06653 311.70785 255.3167 84.556211 595.25064 -415.06653 0 20249 -415.07236 -415.07236 25.608729 -14.111116 23.036039 67.901265 -415.07236 0 Loop time of 0.040782 on 1 procs for 16 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.06652693 -415.072362313 -415.072362313 Force two-norm initial, final = 0.822125 0.105507 Force max component initial, final = 0.718434 0.0819466 Final line search alpha, max atom move = 9.3102e-07 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026624 | 0.026624 | 0.026624 | 0.0 | 65.28 Neigh | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 24.11 Comm | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.11 Other | | 0.002762 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20249 -415.02372 -415.02372 101.24096 -87.598898 61.492205 329.82956 -415.02372 0 20261 -415.02602 -415.02602 74.077993 67.921223 72.893552 81.419204 -415.02602 0 Loop time of 0.0284801 on 1 procs for 12 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.023720601 -415.02601771 -415.02601771 Force two-norm initial, final = 0.446001 0.181293 Force max component initial, final = 0.398266 0.0982823 Final line search alpha, max atom move = 2.78834e-07 2.74044e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020099 | 0.020099 | 0.020099 | 0.0 | 70.57 Neigh | 0.0052671 | 0.0052671 | 0.0052671 | 0.0 | 18.49 Comm | 0.001029 | 0.001029 | 0.001029 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.15 Other | | 0.002041 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20261 -414.97419 -414.97419 138.87686 -54.902383 116.42288 355.11007 -414.97419 0 20299 -414.97962 -414.97962 97.385133 157.64282 1.4007308 133.11185 -414.97962 0 Loop time of 0.0706542 on 1 procs for 38 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974187578 -414.979621483 -414.979621483 Force two-norm initial, final = 0.472154 0.250868 Force max component initial, final = 0.428846 0.190509 Final line search alpha, max atom move = 1.32361e-07 2.52159e-08 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047176 | 0.047176 | 0.047176 | 0.0 | 66.77 Neigh | 0.015623 | 0.015623 | 0.015623 | 0.0 | 22.11 Comm | 0.002614 | 0.002614 | 0.002614 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.005184 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20299 -414.92873 -414.92873 200.63344 81.485597 55.034666 465.38006 -414.92873 0 20300 -414.9288 -414.9288 -162.75693 -238.89945 -251.80704 2.435706 -414.9288 0 20311 -414.93074 -414.93074 70.609222 73.732118 75.595423 62.500126 -414.93074 0 Loop time of 0.0310581 on 1 procs for 12 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928727836 -414.930735088 -414.930735088 Force two-norm initial, final = 0.588979 0.171584 Force max component initial, final = 0.562121 0.0913545 Final line search alpha, max atom move = 3.45968e-07 3.16058e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022101 | 0.022101 | 0.022101 | 0.0 | 71.16 Neigh | 0.0056388 | 0.0056388 | 0.0056388 | 0.0 | 18.16 Comm | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 3.56 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.002181 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20311 -414.88555 -414.88555 234.55305 117.83575 138.23591 447.58748 -414.88555 0 20341 -414.89246 -414.89246 1.8009006 6.8325912 -16.688661 15.258772 -414.89246 0 Loop time of 0.0709209 on 1 procs for 30 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.885548073 -414.892464438 -414.892464438 Force two-norm initial, final = 0.597977 0.0624106 Force max component initial, final = 0.540805 0.020177 Final line search alpha, max atom move = 1.75313e-06 3.53728e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044952 | 0.044952 | 0.044952 | 0.0 | 63.38 Neigh | 0.018091 | 0.018091 | 0.018091 | 0.0 | 25.51 Comm | 0.0026345 | 0.0026345 | 0.0026345 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.005188 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20341 -414.8999 -414.8999 -67.931167 2.5460643 -101.09937 -105.2402 -414.8999 0 20351 -414.90025 -414.90025 29.256573 7.7592249 39.565858 40.444636 -414.90025 0 Loop time of 0.033509 on 1 procs for 10 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899900235 -414.900246739 -414.900246739 Force two-norm initial, final = 0.18647 0.0788929 Force max component initial, final = 0.127231 0.0488955 Final line search alpha, max atom move = 1.44758e-06 7.07803e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023203 | 0.023203 | 0.023203 | 0.0 | 69.24 Neigh | 0.0066113 | 0.0066113 | 0.0066113 | 0.0 | 19.73 Comm | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002516 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20351 -414.86768 -414.86768 239.92966 164.30189 104.58948 450.89761 -414.86768 0 20373 -414.87174 -414.87174 44.182287 2.9747737 58.356995 71.215092 -414.87174 0 Loop time of 0.0472469 on 1 procs for 22 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867681267 -414.871736269 -414.871736269 Force two-norm initial, final = 0.607714 0.133608 Force max component initial, final = 0.545034 0.0860717 Final line search alpha, max atom move = 4.43047e-07 3.81339e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030446 | 0.030446 | 0.030446 | 0.0 | 64.44 Neigh | 0.011978 | 0.011978 | 0.011978 | 0.0 | 25.35 Comm | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.003068 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20373 -414.8517 -414.8517 253.10022 181.97582 123.72887 453.59596 -414.8517 0 20400 -414.85732 -414.85732 162.58033 92.46595 248.5568 146.71825 -414.85732 0 20405 -414.85795 -414.85795 -46.092146 -41.348379 -56.193277 -40.734782 -414.85795 0 Loop time of 0.0652621 on 1 procs for 32 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85169687 -414.857945409 -414.857945409 Force two-norm initial, final = 0.623005 0.11994 Force max component initial, final = 0.548561 0.0680092 Final line search alpha, max atom move = 9.15471e-07 6.22604e-08 Iterations, force evaluations = 32 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044705 | 0.044705 | 0.044705 | 0.0 | 68.50 Neigh | 0.01344 | 0.01344 | 0.01344 | 0.0 | 20.59 Comm | 0.0023253 | 0.0023253 | 0.0023253 | 0.0 | 3.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.10 Other | | 0.004706 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20405 -414.8488 -414.8488 125.47678 108.94482 -3.268996 270.75452 -414.8488 0 20408 -414.8489 -414.8489 17.868744 22.984201 70.58976 -39.96773 -414.8489 0 Loop time of 0.0302799 on 1 procs for 3 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.84880119 -414.84890062 -414.84890062 Force two-norm initial, final = 0.373528 0.158096 Force max component initial, final = 0.327655 0.0854633 Final line search alpha, max atom move = 2.97777e-07 2.5449e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023323 | 0.023323 | 0.023323 | 0.0 | 77.02 Neigh | 0.0033224 | 0.0033224 | 0.0033224 | 0.0 | 10.97 Comm | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002633 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20408 -414.84393 -414.84393 152.0344 143.00944 109.86667 203.22709 -414.84393 0 20409 -414.84393 -414.84393 152.0344 143.00944 109.86667 203.22709 -414.84393 0 Loop time of 0.018615 on 1 procs for 1 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.843933981 -414.843933981 -414.843933981 Force two-norm initial, final = 0.377049 0.377049 Force max component initial, final = 0.24598 0.24598 Final line search alpha, max atom move = 7.75408e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015334 | 0.015334 | 0.015334 | 0.0 | 82.38 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 6.15 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001566 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20409 -414.84155 -414.84155 240.33762 225.95594 132.63223 362.42469 -414.84155 0 20410 -414.84155 -414.84155 240.33762 225.95594 132.63223 362.42469 -414.84155 0 Loop time of 0.0227909 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.84154765 -414.84154765 -414.84154765 Force two-norm initial, final = 0.587845 0.587845 Force max component initial, final = 0.438668 0.438668 Final line search alpha, max atom move = 2.17402e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019215 | 0.019215 | 0.019215 | 0.0 | 84.31 Neigh | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 3.14 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002156 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20410 -414.84101 -414.84101 275.43459 264.86722 137.97067 423.4659 -414.84101 0 20425 -414.85084 -414.85084 14.212294 -37.997854 -11.05336 91.688095 -414.85084 0 Loop time of 0.037034 on 1 procs for 15 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.841008758 -414.850838224 -414.850838224 Force two-norm initial, final = 0.674238 0.15631 Force max component initial, final = 0.512551 0.110995 Final line search alpha, max atom move = 3.43682e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025261 | 0.025261 | 0.025261 | 0.0 | 68.21 Neigh | 0.007673 | 0.007673 | 0.007673 | 0.0 | 20.72 Comm | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.00263 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20425 -414.85127 -414.85127 -5.5257031 -46.828259 -20.782863 51.034012 -414.85127 0 20428 -414.85128 -414.85128 41.79336 83.226094 58.581741 -16.427756 -414.85128 0 Loop time of 0.0220852 on 1 procs for 3 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85126799 -414.851280141 -414.851280141 Force two-norm initial, final = 0.128289 0.155715 Force max component initial, final = 0.0618041 0.100803 Final line search alpha, max atom move = 3.78432e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017276 | 0.017276 | 0.017276 | 0.0 | 78.22 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 9.91 Comm | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001867 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20428 -414.85176 -414.85176 -25.587408 32.055064 34.882365 -143.69965 -414.85176 0 20430 -414.85183 -414.85183 56.159189 66.27855 63.816657 38.382359 -414.85183 0 Loop time of 0.0150509 on 1 procs for 2 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.851762921 -414.851833176 -414.851833176 Force two-norm initial, final = 0.20102 0.146168 Force max component initial, final = 0.174019 0.0802482 Final line search alpha, max atom move = 3.97906e-07 3.19312e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012728 | 0.012728 | 0.012728 | 0.0 | 84.56 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 4.98 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.14 Other | | 0.001105 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20430 -414.853 -414.853 -51.331817 -19.866372 26.47428 -160.60336 -414.853 0 20451 -414.85476 -414.85476 39.853492 27.199408 61.434724 30.926344 -414.85476 0 Loop time of 0.0440199 on 1 procs for 21 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853001927 -414.854759374 -414.854759374 Force two-norm initial, final = 0.220275 0.113256 Force max component initial, final = 0.194464 0.0743697 Final line search alpha, max atom move = 5.61602e-07 4.17661e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031541 | 0.031541 | 0.031541 | 0.0 | 71.65 Neigh | 0.0078948 | 0.0078948 | 0.0078948 | 0.0 | 17.93 Comm | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.002992 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20451 -414.85917 -414.85917 -107.79449 -95.140863 7.800308 -236.0429 -414.85917 0 20454 -414.85921 -414.85921 10.537732 17.289886 34.006891 -19.683581 -414.85921 0 Loop time of 0.017714 on 1 procs for 3 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859170143 -414.859213414 -414.859213414 Force two-norm initial, final = 0.316358 0.0883913 Force max component initial, final = 0.285749 0.0411561 Final line search alpha, max atom move = 9.26884e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014391 | 0.014391 | 0.014391 | 0.0 | 81.24 Neigh | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 8.21 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001302 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20454 -414.86771 -414.86771 -165.57724 -133.86888 -30.235993 -332.62685 -414.86771 0 20496 -414.87342 -414.87342 91.283748 127.55648 43.554969 102.73979 -414.87342 0 Loop time of 0.077544 on 1 procs for 42 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867712043 -414.873420089 -414.873420089 Force two-norm initial, final = 0.459155 0.208916 Force max component initial, final = 0.402601 0.154313 Final line search alpha, max atom move = 2.49279e-07 3.84671e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048904 | 0.048904 | 0.048904 | 0.0 | 63.07 Neigh | 0.020514 | 0.020514 | 0.020514 | 0.0 | 26.45 Comm | 0.0029705 | 0.0029705 | 0.0029705 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.11 Other | | 0.005073 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20496 -414.89222 -414.89222 -113.85318 -45.061627 -30.157913 -266.34 -414.89222 0 20500 -414.89258 -414.89258 -467.07446 -527.82642 -568.94943 -304.44754 -414.89258 0 20504 -414.89386 -414.89386 5.6587494 3.4588532 10.326979 3.1904163 -414.89386 0 Loop time of 0.024929 on 1 procs for 8 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.892218943 -414.893864915 -414.893864915 Force two-norm initial, final = 0.347097 0.0558116 Force max component initial, final = 0.322168 0.0148487 Final line search alpha, max atom move = 3.8147e-06 5.66433e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01917 | 0.01917 | 0.01917 | 0.0 | 76.90 Neigh | 0.0029743 | 0.0029743 | 0.0029743 | 0.0 | 11.93 Comm | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 3.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.00194 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20504 -414.92149 -414.92149 -187.19577 -129.22471 -60.727986 -371.63461 -414.92149 0 20512 -414.92464 -414.92464 -77.2837 -69.989288 -84.679555 -77.182256 -414.92464 0 Loop time of 0.0291131 on 1 procs for 8 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.921486065 -414.924641539 -414.924641539 Force two-norm initial, final = 0.501286 0.180685 Force max component initial, final = 0.449402 0.102352 Final line search alpha, max atom move = 3.34271e-07 3.42132e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02108 | 0.02108 | 0.02108 | 0.0 | 72.41 Neigh | 0.0049729 | 0.0049729 | 0.0049729 | 0.0 | 17.08 Comm | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002041 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20512 -414.95907 -414.95907 -223.19305 -103.17622 -146.25913 -420.14382 -414.95907 0 20521 -414.96447 -414.96447 22.258169 18.115667 18.234029 30.424813 -414.96447 0 Loop time of 0.0316019 on 1 procs for 9 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.959067824 -414.96446756 -414.96446756 Force two-norm initial, final = 0.573841 0.123663 Force max component initial, final = 0.507906 0.0367845 Final line search alpha, max atom move = 6.18468e-07 2.275e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023386 | 0.023386 | 0.023386 | 0.0 | 74.00 Neigh | 0.0047824 | 0.0047824 | 0.0047824 | 0.0 | 15.13 Comm | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002359 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20521 -415.00323 -415.00323 -75.869283 78.099732 -28.631037 -277.07654 -415.00323 0 20537 -415.00939 -415.00939 46.871479 19.403529 52.230235 68.980673 -415.00939 0 Loop time of 0.0407679 on 1 procs for 16 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.003227051 -415.009392887 -415.009392887 Force two-norm initial, final = 0.370949 0.13493 Force max component initial, final = 0.334761 0.0833765 Final line search alpha, max atom move = 4.57527e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027194 | 0.027194 | 0.027194 | 0.0 | 66.70 Neigh | 0.0093601 | 0.0093601 | 0.0093601 | 0.0 | 22.96 Comm | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.002685 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20537 -415.04658 -415.04658 -47.393448 67.666693 16.460619 -226.30765 -415.04658 0 20554 -415.0508 -415.0508 20.128739 7.0793269 6.3556747 46.951214 -415.0508 0 Loop time of 0.043664 on 1 procs for 17 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046576645 -415.050800826 -415.050800826 Force two-norm initial, final = 0.311577 0.1152 Force max component initial, final = 0.273315 0.0567276 Final line search alpha, max atom move = 6.72458e-07 3.8147e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029013 | 0.029013 | 0.029013 | 0.0 | 66.45 Neigh | 0.01024 | 0.01024 | 0.01024 | 0.0 | 23.45 Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.002807 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20554 -415.08402 -415.08402 -105.31961 -32.510285 -24.714314 -258.73423 -415.08402 0 20600 -415.08977 -415.08977 47.178888 -19.209364 77.932223 82.813805 -415.08977 0 20601 -415.08977 -415.08977 47.178888 -19.209364 77.932223 82.813805 -415.08977 0 Loop time of 0.0903299 on 1 procs for 47 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084018981 -415.089772009 -415.089772009 Force two-norm initial, final = 0.340049 0.150366 Force max component initial, final = 0.312393 0.100028 Final line search alpha, max atom move = 3.81362e-07 3.8147e-08 Iterations, force evaluations = 47 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056541 | 0.056541 | 0.056541 | 0.0 | 62.59 Neigh | 0.02454 | 0.02454 | 0.02454 | 0.0 | 27.17 Comm | 0.0033784 | 0.0033784 | 0.0033784 | 0.0 | 3.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.09 Other | | 0.005774 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 51 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20601 -415.11774 -415.11774 -120.68698 -169.40307 45.883546 -238.5414 -415.11774 0 20611 -415.11954 -415.11954 51.112547 46.415074 86.701841 20.220726 -415.11954 0 Loop time of 0.0341229 on 1 procs for 10 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117735346 -415.119542285 -415.119542285 Force two-norm initial, final = 0.377177 0.140919 Force max component initial, final = 0.287902 0.104596 Final line search alpha, max atom move = 4.72229e-07 4.93934e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024912 | 0.024912 | 0.024912 | 0.0 | 73.01 Neigh | 0.0055199 | 0.0055199 | 0.0055199 | 0.0 | 16.18 Comm | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002556 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20611 -415.14013 -415.14013 -138.907 -186.98891 54.765461 -284.49755 -415.14013 0 20651 -415.15279 -415.15279 65.924579 86.335309 153.15744 -41.719012 -415.15279 0 Loop time of 0.078274 on 1 procs for 40 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140127783 -415.152785585 -415.152785585 Force two-norm initial, final = 0.437525 0.236619 Force max component initial, final = 0.343268 0.184623 Final line search alpha, max atom move = 2.0662e-07 3.8147e-08 Iterations, force evaluations = 40 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051412 | 0.051412 | 0.051412 | 0.0 | 65.68 Neigh | 0.018706 | 0.018706 | 0.018706 | 0.0 | 23.90 Comm | 0.0028386 | 0.0028386 | 0.0028386 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.08 Other | | 0.005258 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20651 -415.17214 -415.17214 -123.50713 -167.08708 150.49107 -353.92536 -415.17214 0 20656 -415.17238 -415.17238 57.302527 59.904327 43.606876 68.396377 -415.17238 0 Loop time of 0.0303171 on 1 procs for 5 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.172139581 -415.172384319 -415.172384319 Force two-norm initial, final = 0.512178 0.146303 Force max component initial, final = 0.426735 0.0824918 Final line search alpha, max atom move = 3.20934e-07 2.64744e-08 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024895 | 0.024895 | 0.024895 | 0.0 | 82.12 Neigh | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 6.05 Comm | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002668 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20656 -415.18037 -415.18037 -71.437273 -140.19404 63.425201 -137.54298 -415.18037 0 20658 -415.18044 -415.18044 78.544108 44.763691 147.42061 43.448024 -415.18044 0 Loop time of 0.0172861 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.180373816 -415.180436935 -415.180436935 Force two-norm initial, final = 0.271759 0.22186 Force max component initial, final = 0.168992 0.177656 Final line search alpha, max atom move = 1.72946e-07 3.07248e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014275 | 0.014275 | 0.014275 | 0.0 | 82.58 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 6.51 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001382 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20658 -415.17776 -415.17776 37.907466 -44.984543 187.17379 -28.466848 -415.17776 0 20659 -415.17776 -415.17776 37.907466 -44.984543 187.17379 -28.466848 -415.17776 0 Loop time of 0.021492 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177759286 -415.177759286 -415.177759286 Force two-norm initial, final = 0.261715 0.261715 Force max component initial, final = 0.225575 0.225575 Final line search alpha, max atom move = 1.6911e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018785 | 0.018785 | 0.018785 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002108 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20659 -415.16655 -415.16655 90.650824 -2.2959386 235.27837 38.970035 -415.16655 0 20660 -415.16655 -415.16655 90.650824 -2.2959386 235.27837 38.970035 -415.16655 0 Loop time of 0.01998 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.166553764 -415.166553764 -415.166553764 Force two-norm initial, final = 0.303914 0.303914 Force max component initial, final = 0.283549 0.283549 Final line search alpha, max atom move = 1.34534e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01756 | 0.01756 | 0.01756 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001848 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20660 -415.14967 -415.14967 220.80621 150.09918 282.35735 229.9621 -415.14967 0 20662 -415.14967 -415.14967 93.828691 31.568717 145.70117 104.21619 -415.14967 0 Loop time of 0.0205882 on 1 procs for 2 steps with 116 atoms 116.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149667426 -415.149673217 -415.149673217 Force two-norm initial, final = 0.483205 0.237034 Force max component initial, final = 0.340287 0.175611 Final line search alpha, max atom move = 2.17224e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017137 | 0.017137 | 0.017137 | 0.0 | 83.24 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 5.63 Comm | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.13 Other | | 0.001677 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20662 -415.13006 -415.13006 262.53176 220.02412 191.63857 375.9326 -415.13006 0 20663 -415.13006 -415.13006 262.53176 220.02412 191.63857 375.9326 -415.13006 0 Loop time of 0.0231121 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130055083 -415.130055083 -415.130055083 Force two-norm initial, final = 0.588376 0.588376 Force max component initial, final = 0.453138 0.453138 Final line search alpha, max atom move = 2.1046e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019347 | 0.019347 | 0.019347 | 0.0 | 83.71 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 4.67 Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001999 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20663 -415.11008 -415.11008 428.78755 363.12598 241.9503 681.28637 -415.11008 0 20677 -415.11395 -415.11395 11.613702 16.716041 21.556635 -3.4315717 -415.11395 0 Loop time of 0.037776 on 1 procs for 14 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110077047 -415.113954425 -415.113954425 Force two-norm initial, final = 0.994384 0.0746669 Force max component initial, final = 0.821203 0.026007 Final line search alpha, max atom move = 1.8896e-06 4.91427e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024995 | 0.024995 | 0.024995 | 0.0 | 66.17 Neigh | 0.0089645 | 0.0089645 | 0.0089645 | 0.0 | 23.73 Comm | 0.001339 | 0.001339 | 0.001339 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.00245 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 19 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20677 -415.09776 -415.09776 148.99039 87.640395 72.912627 286.41814 -415.09776 0 20678 -415.09776 -415.09776 148.99039 87.640395 72.912627 286.41814 -415.09776 0 Loop time of 0.015471 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097761316 -415.097761316 -415.097761316 Force two-norm initial, final = 0.389936 0.389936 Force max component initial, final = 0.345465 0.345465 Final line search alpha, max atom move = 5.5211e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013143 | 0.013143 | 0.013143 | 0.0 | 84.95 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 4.69 Comm | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001135 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20678 -415.08417 -415.08417 263.32931 99.554464 128.71466 561.7188 -415.08417 0 20700 -415.08939 -415.08939 10.82248 20.810729 -8.7504077 20.407118 -415.08939 0 20701 -415.08939 -415.08939 10.82248 20.810729 -8.7504077 20.407118 -415.08939 0 Loop time of 0.0547891 on 1 procs for 23 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084165876 -415.089385708 -415.089385708 Force two-norm initial, final = 0.724592 0.071942 Force max component initial, final = 0.677521 0.0251162 Final line search alpha, max atom move = 1.47816e-06 3.71257e-08 Iterations, force evaluations = 23 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037967 | 0.037967 | 0.037967 | 0.0 | 69.30 Neigh | 0.011082 | 0.011082 | 0.011082 | 0.0 | 20.23 Comm | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 3.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003735 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20701 -415.08178 -415.08178 98.716029 17.7886 38.277351 240.08214 -415.08178 0 20702 -415.08178 -415.08178 98.716029 17.7886 38.277351 240.08214 -415.08178 0 Loop time of 0.0182981 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.081784798 -415.081784798 -415.081784798 Force two-norm initial, final = 0.30401 0.30401 Force max component initial, final = 0.289717 0.289717 Final line search alpha, max atom move = 1.3167e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01507 | 0.01507 | 0.01507 | 0.0 | 82.36 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 6.14 Comm | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001536 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20702 -415.07826 -415.07826 174.7509 20.250913 72.447763 431.55401 -415.07826 0 20711 -415.08025 -415.08025 73.292748 73.480901 71.953931 74.443413 -415.08025 0 Loop time of 0.030153 on 1 procs for 9 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078257279 -415.080245889 -415.080245889 Force two-norm initial, final = 0.537702 0.183639 Force max component initial, final = 0.520773 0.0897996 Final line search alpha, max atom move = 2.36305e-07 2.12201e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02288 | 0.02288 | 0.02288 | 0.0 | 75.88 Neigh | 0.003906 | 0.003906 | 0.003906 | 0.0 | 12.95 Comm | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002362 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 11 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20711 -415.08195 -415.08195 128.57767 94.805426 85.432231 205.49534 -415.08195 0 20712 -415.08195 -415.08195 128.57767 94.805426 85.432231 205.49534 -415.08195 0 Loop time of 0.020375 on 1 procs for 1 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.081945021 -415.081945021 -415.081945021 Force two-norm initial, final = 0.309593 0.309593 Force max component initial, final = 0.248033 0.248033 Final line search alpha, max atom move = 7.68991e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016795 | 0.016795 | 0.016795 | 0.0 | 82.43 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 5.35 Comm | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001851 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20712 -415.08788 -415.08788 170.02069 134.0039 79.141985 296.91617 -415.08788 0 20713 -415.08788 -415.08788 170.02069 134.0039 79.141985 296.91617 -415.08788 0 Loop time of 0.0211608 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.087876666 -415.087876666 -415.087876666 Force two-norm initial, final = 0.417806 0.417806 Force max component initial, final = 0.358377 0.358377 Final line search alpha, max atom move = 5.32218e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017515 | 0.017515 | 0.017515 | 0.0 | 82.77 Neigh | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 5.13 Comm | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.001899 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20713 -415.09758 -415.09758 192.7354 177.88315 58.957031 341.36601 -415.09758 0 20714 -415.09758 -415.09758 192.7354 177.88315 58.957031 341.36601 -415.09758 0 Loop time of 0.018141 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097582794 -415.097582794 -415.097582794 Force two-norm initial, final = 0.481311 0.481311 Force max component initial, final = 0.412028 0.412028 Final line search alpha, max atom move = 4.62917e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015342 | 0.015342 | 0.015342 | 0.0 | 84.57 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.92 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001528 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20714 -415.11023 -415.11023 187.20322 198.27595 34.092978 329.24073 -415.11023 0 20715 -415.11023 -415.11023 187.20322 198.27595 34.092978 329.24073 -415.11023 0 Loop time of 0.016073 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110226991 -415.110226991 -415.110226991 Force two-norm initial, final = 0.477263 0.477263 Force max component initial, final = 0.397393 0.397393 Final line search alpha, max atom move = 4.79965e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013161 | 0.013161 | 0.013161 | 0.0 | 81.88 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 4.41 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.07 Other | | 0.001705 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20715 -415.12457 -415.12457 141.99157 157.39293 12.941825 255.63995 -415.12457 0 20716 -415.12457 -415.12457 141.99157 157.39293 12.941825 255.63995 -415.12457 0 Loop time of 0.022337 on 1 procs for 1 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124567753 -415.124567753 -415.124567753 Force two-norm initial, final = 0.380792 0.380792 Force max component initial, final = 0.308557 0.308557 Final line search alpha, max atom move = 6.18151e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018438 | 0.018438 | 0.018438 | 0.0 | 82.54 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 5.18 Comm | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002026 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20716 -415.13923 -415.13923 50.423923 29.571064 -1.5678512 123.26856 -415.13923 0 20717 -415.13923 -415.13923 50.423923 29.571064 -1.5678512 123.26856 -415.13923 0 Loop time of 0.0182979 on 1 procs for 1 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13923356 -415.13923356 -415.13923356 Force two-norm initial, final = 0.213527 0.213527 Force max component initial, final = 0.148785 0.148785 Final line search alpha, max atom move = 2.5639e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015381 | 0.015381 | 0.015381 | 0.0 | 84.06 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 4.01 Comm | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001613 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20717 -415.15314 -415.15314 -74.959915 -167.53069 -13.736997 -43.612063 -415.15314 0 20729 -415.15711 -415.15711 50.071851 -42.592341 134.40312 58.404778 -415.15711 0 Loop time of 0.030673 on 1 procs for 12 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153137197 -415.157113584 -415.157113584 Force two-norm initial, final = 0.289321 0.187794 Force max component initial, final = 0.202209 0.16221 Final line search alpha, max atom move = 2.3517e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025987 | 0.025987 | 0.025987 | 0.0 | 84.72 Neigh | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 3.41 Comm | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002683 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20729 -415.17111 -415.17111 -74.021189 -234.146 114.96199 -102.87955 -415.17111 0 20733 -415.17122 -415.17122 48.999785 -2.3993806 110.26076 39.13798 -415.17122 0 Loop time of 0.022176 on 1 procs for 4 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171108485 -415.171223559 -415.171223559 Force two-norm initial, final = 0.347434 0.161501 Force max component initial, final = 0.282556 0.133009 Final line search alpha, max atom move = 2.868e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019406 | 0.019406 | 0.019406 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.002137 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20733 -415.18161 -415.18161 -31.243981 -110.633 86.816566 -69.915509 -415.18161 0 20736 -415.18168 -415.18168 73.204873 66.039005 83.457934 70.117681 -415.18168 0 Loop time of 0.0168538 on 1 procs for 3 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181614626 -415.181680167 -415.181680167 Force two-norm initial, final = 0.221683 0.191455 Force max component initial, final = 0.133484 0.100666 Final line search alpha, max atom move = 1.89474e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014292 | 0.014292 | 0.014292 | 0.0 | 84.80 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 4.03 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.00137 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20736 -415.18602 -415.18602 63.588694 83.428621 64.737567 42.599893 -415.18602 0 20740 -415.18602 -415.18602 16.93561 31.9465 17.491983 1.368348 -415.18602 0 Loop time of 0.0242071 on 1 procs for 4 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186015802 -415.186024643 -415.186024643 Force two-norm initial, final = 0.183403 0.128943 Force max component initial, final = 0.100647 0.0411111 Final line search alpha, max atom move = 4.94889e-07 2.03454e-08 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021139 | 0.021139 | 0.021139 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002324 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20740 -415.18202 -415.18202 81.57485 167.62052 14.633829 62.470205 -415.18202 0 20741 -415.18202 -415.18202 81.57485 167.62052 14.633829 62.470205 -415.18202 0 Loop time of 0.013562 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.182015818 -415.182015818 -415.182015818 Force two-norm initial, final = 0.236683 0.236683 Force max component initial, final = 0.202227 0.202227 Final line search alpha, max atom move = 1.88634e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012006 | 0.012006 | 0.012006 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.09 Other | | 0.001175 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20741 -415.16823 -415.16823 203.01032 374.42466 31.374042 203.23227 -415.16823 0 20747 -415.16833 -415.16833 19.752234 67.783267 -31.697773 23.171208 -415.16833 0 Loop time of 0.0231891 on 1 procs for 6 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16823276 -415.16832538 -415.16832538 Force two-norm initial, final = 0.517355 0.103739 Force max component initial, final = 0.451727 0.0817715 Final line search alpha, max atom move = 9.33014e-07 7.62939e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020306 | 0.020306 | 0.020306 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002192 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20747 -415.14439 -415.14439 160.01293 270.66975 -5.6159474 214.985 -415.14439 0 20748 -415.14439 -415.14439 160.01293 270.66975 -5.6159474 214.985 -415.14439 0 Loop time of 0.0196538 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144387649 -415.144387649 -415.144387649 Force two-norm initial, final = 0.421774 0.421774 Force max component initial, final = 0.326631 0.326631 Final line search alpha, max atom move = 5.83946e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016642 | 0.016642 | 0.016642 | 0.0 | 84.68 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 3.61 Comm | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001694 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20748 -415.11045 -415.11045 284.34857 402.79958 17.771654 432.47448 -415.11045 0 20754 -415.11261 -415.11261 46.060745 32.703427 42.093213 63.385594 -415.11261 0 Loop time of 0.0298209 on 1 procs for 6 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11045074 -415.112614189 -415.112614189 Force two-norm initial, final = 0.729545 0.121972 Force max component initial, final = 0.521889 0.0764935 Final line search alpha, max atom move = 4.80967e-07 3.67909e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021873 | 0.021873 | 0.021873 | 0.0 | 73.35 Neigh | 0.00437 | 0.00437 | 0.00437 | 0.0 | 14.65 Comm | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002461 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20754 -415.07221 -415.07221 135.29943 59.24237 60.834929 285.821 -415.07221 0 20755 -415.07221 -415.07221 135.29943 59.24237 60.834929 285.821 -415.07221 0 Loop time of 0.018744 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.072213544 -415.072213544 -415.072213544 Force two-norm initial, final = 0.376071 0.376071 Force max component initial, final = 0.34504 0.34504 Final line search alpha, max atom move = 5.5279e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015805 | 0.015805 | 0.015805 | 0.0 | 84.32 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.76 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001657 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20755 -415.02324 -415.02324 190.49927 -16.196574 74.443503 513.25088 -415.02324 0 20764 -415.028 -415.028 195.30507 105.91439 161.62998 318.37083 -415.028 0 Loop time of 0.031949 on 1 procs for 9 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.023242995 -415.027995929 -415.027995929 Force two-norm initial, final = 0.657867 0.467198 Force max component initial, final = 0.619591 0.384238 Final line search alpha, max atom move = 3.62297e-08 1.39208e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022623 | 0.022623 | 0.022623 | 0.0 | 70.81 Neigh | 0.0056078 | 0.0056078 | 0.0056078 | 0.0 | 17.55 Comm | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.11 Other | | 0.002559 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20764 -414.97751 -414.97751 244.52375 -12.950223 183.88167 562.63979 -414.97751 0 20765 -414.97751 -414.97751 244.52375 -12.950223 183.88167 562.63979 -414.97751 0 Loop time of 0.016433 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.977507032 -414.977507032 -414.977507032 Force two-norm initial, final = 0.723636 0.723636 Force max component initial, final = 0.679297 0.679297 Final line search alpha, max atom move = 1.40391e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01399 | 0.01399 | 0.01399 | 0.0 | 85.13 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 4.20 Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001263 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20765 -414.92322 -414.92322 320.63382 -101.49121 215.40252 847.99015 -414.92322 0 20785 -414.93411 -414.93411 -90.132319 -82.008176 -109.5532 -78.835584 -414.93411 0 Loop time of 0.051337 on 1 procs for 20 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.923221276 -414.934111728 -414.934111728 Force two-norm initial, final = 1.0801 0.214458 Force max component initial, final = 1.02381 0.132365 Final line search alpha, max atom move = 2.0808e-07 2.75424e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034773 | 0.034773 | 0.034773 | 0.0 | 67.73 Neigh | 0.010715 | 0.010715 | 0.010715 | 0.0 | 20.87 Comm | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003897 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20785 -414.8884 -414.8884 66.30245 -32.245253 -57.757689 288.91029 -414.8884 0 20797 -414.89195 -414.89195 19.945016 11.537831 23.847016 24.450203 -414.89195 0 Loop time of 0.0441718 on 1 procs for 12 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888396382 -414.891953768 -414.891953768 Force two-norm initial, final = 0.387929 0.126203 Force max component initial, final = 0.349102 0.0321923 Final line search alpha, max atom move = 6.45783e-07 2.07893e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030217 | 0.030217 | 0.030217 | 0.0 | 68.41 Neigh | 0.008976 | 0.008976 | 0.008976 | 0.0 | 20.32 Comm | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003375 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20797 -414.90289 -414.90289 -49.615187 10.512292 -46.37446 -112.98339 -414.90289 0 20800 -414.90315 -414.90315 111.82645 -135.33532 88.842726 381.97196 -414.90315 0 20809 -414.90466 -414.90466 84.997531 59.198572 102.82246 92.971565 -414.90466 0 Loop time of 0.0333271 on 1 procs for 12 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.902885314 -414.904661078 -414.904661078 Force two-norm initial, final = 0.197977 0.193338 Force max component initial, final = 0.13656 0.124263 Final line search alpha, max atom move = 1.96225e-07 2.43835e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023466 | 0.023466 | 0.023466 | 0.0 | 70.41 Neigh | 0.0062554 | 0.0062554 | 0.0062554 | 0.0 | 18.77 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 3.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002391 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20809 -414.86917 -414.86917 284.84045 213.91375 157.21451 483.3931 -414.86917 0 20852 -414.88006 -414.88006 5.5624137 -11.764326 20.398268 8.0532984 -414.88006 0 Loop time of 0.0817411 on 1 procs for 43 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869165356 -414.880057474 -414.880057474 Force two-norm initial, final = 0.684282 0.050069 Force max component initial, final = 0.584127 0.0246719 Final line search alpha, max atom move = 3.09234e-06 7.62939e-08 Iterations, force evaluations = 43 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05239 | 0.05239 | 0.05239 | 0.0 | 64.09 Neigh | 0.020542 | 0.020542 | 0.020542 | 0.0 | 25.13 Comm | 0.0030808 | 0.0030808 | 0.0030808 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.005666 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20852 -414.85998 -414.85998 204.70457 162.14539 80.668034 371.30028 -414.85998 0 20883 -414.86444 -414.86444 32.730636 76.055007 78.762886 -56.625984 -414.86444 0 Loop time of 0.0775211 on 1 procs for 31 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85998371 -414.864437899 -414.864437899 Force two-norm initial, final = 0.512723 0.160674 Force max component initial, final = 0.449017 0.0953132 Final line search alpha, max atom move = 3.11179e-07 2.96595e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045027 | 0.045027 | 0.045027 | 0.0 | 58.08 Neigh | 0.024373 | 0.024373 | 0.024373 | 0.0 | 31.44 Comm | 0.0030456 | 0.0030456 | 0.0030456 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.005019 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 50 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20883 -414.85396 -414.85396 194.58514 217.72549 129.00341 237.02652 -414.85396 0 20884 -414.85396 -414.85396 194.58514 217.72549 129.00341 237.02652 -414.85396 0 Loop time of 0.0191331 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853957258 -414.853957258 -414.853957258 Force two-norm initial, final = 0.430815 0.430815 Force max component initial, final = 0.286771 0.286771 Final line search alpha, max atom move = 6.65111e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01619 | 0.01619 | 0.01619 | 0.0 | 84.62 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 3.87 Comm | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.17 Other | | 0.001629 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20884 -414.84724 -414.84724 318.70048 326.39942 166.39107 463.31094 -414.84724 0 20900 -414.85293 -414.85293 -389.79282 -566.53446 -522.57945 -80.264556 -414.85293 0 20918 -414.85575 -414.85575 72.668517 -8.8847691 158.54921 68.341109 -414.85575 0 Loop time of 0.065104 on 1 procs for 34 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.847244664 -414.855749953 -414.855749953 Force two-norm initial, final = 0.731761 0.216603 Force max component initial, final = 0.560546 0.191989 Final line search alpha, max atom move = 2.02088e-07 3.87986e-08 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042229 | 0.042229 | 0.042229 | 0.0 | 64.86 Neigh | 0.015865 | 0.015865 | 0.015865 | 0.0 | 24.37 Comm | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 3.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004426 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20918 -414.85434 -414.85434 144.54284 58.619757 177.07162 197.93714 -414.85434 0 20919 -414.85434 -414.85434 144.54284 58.619757 177.07162 197.93714 -414.85434 0 Loop time of 0.0188658 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.8543369 -414.8543369 -414.8543369 Force two-norm initial, final = 0.337817 0.337817 Force max component initial, final = 0.239618 0.239618 Final line search alpha, max atom move = 7.95997e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015949 | 0.015949 | 0.015949 | 0.0 | 84.54 Neigh | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 3.60 Comm | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001666 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20919 -414.85423 -414.85423 169.98463 88.735451 181.1233 240.09514 -414.85423 0 20920 -414.85423 -414.85423 169.98463 88.735451 181.1233 240.09514 -414.85423 0 Loop time of 0.0209942 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85423285 -414.85423285 -414.85423285 Force two-norm initial, final = 0.389233 0.389233 Force max component initial, final = 0.290653 0.290653 Final line search alpha, max atom move = 6.56229e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017341 | 0.017341 | 0.017341 | 0.0 | 82.60 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 5.09 Comm | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001931 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20920 -414.85533 -414.85533 147.10546 78.722914 171.11293 191.48054 -414.85533 0 20921 -414.85533 -414.85533 147.10546 78.722914 171.11293 191.48054 -414.85533 0 Loop time of 0.0209219 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855330891 -414.855330891 -414.855330891 Force two-norm initial, final = 0.334137 0.334137 Force max component initial, final = 0.231801 0.231801 Final line search alpha, max atom move = 8.22837e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017365 | 0.017365 | 0.017365 | 0.0 | 83.00 Neigh | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 5.24 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001812 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20921 -414.85753 -414.85753 78.141791 29.702351 146.8107 57.912326 -414.85753 0 20922 -414.85753 -414.85753 78.141791 29.702351 146.8107 57.912326 -414.85753 0 Loop time of 0.0206802 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857530707 -414.857530707 -414.857530707 Force two-norm initial, final = 0.202503 0.202503 Force max component initial, final = 0.177725 0.177725 Final line search alpha, max atom move = 2.1464e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018079 | 0.018079 | 0.018079 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.20 Other | | 0.001951 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20922 -414.86092 -414.86092 -29.126953 -53.479967 108.82255 -142.72344 -414.86092 0 20924 -414.86093 -414.86093 61.358713 64.765021 79.745264 39.565856 -414.86093 0 Loop time of 0.0220461 on 1 procs for 2 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860920103 -414.860926538 -414.860926538 Force two-norm initial, final = 0.236121 0.148696 Force max component initial, final = 0.172777 0.0965079 Final line search alpha, max atom move = 2.72536e-07 2.63019e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018153 | 0.018153 | 0.018153 | 0.0 | 82.34 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 4.93 Comm | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.00204 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20924 -414.86639 -414.86639 -78.730215 -50.036951 29.004405 -215.1581 -414.86639 0 20938 -414.86887 -414.86887 64.78012 -8.0247364 66.142569 136.22253 -414.86887 0 Loop time of 0.0306849 on 1 procs for 14 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866388759 -414.868868201 -414.868868201 Force two-norm initial, final = 0.296827 0.190312 Force max component initial, final = 0.260429 0.164917 Final line search alpha, max atom move = 2.02952e-07 3.34702e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022295 | 0.022295 | 0.022295 | 0.0 | 72.66 Neigh | 0.0052013 | 0.0052013 | 0.0052013 | 0.0 | 16.95 Comm | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002101 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20938 -414.8803 -414.8803 -110.98236 -159.59932 2.9901711 -176.33792 -414.8803 0 20964 -414.88328 -414.88328 20.709119 12.142274 33.010684 16.9744 -414.88328 0 Loop time of 0.054409 on 1 procs for 26 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.880299394 -414.883281308 -414.883281308 Force two-norm initial, final = 0.312669 0.0555549 Force max component initial, final = 0.213363 0.0399231 Final line search alpha, max atom move = 2.07057e-06 8.26637e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041211 | 0.041211 | 0.041211 | 0.0 | 75.74 Neigh | 0.0068309 | 0.0068309 | 0.0068309 | 0.0 | 12.55 Comm | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.004508 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20964 -414.90375 -414.90375 -177.55599 -157.54858 -33.874232 -341.24515 -414.90375 0 21000 -414.9075 -414.9075 -36.85021 -84.931629 -49.271973 23.652973 -414.9075 0 21008 -414.90759 -414.90759 16.099787 -50.472412 -9.8435426 108.61532 -414.90759 0 Loop time of 0.081126 on 1 procs for 44 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903754509 -414.907590743 -414.907590743 Force two-norm initial, final = 0.47104 0.146888 Force max component initial, final = 0.412741 0.131409 Final line search alpha, max atom move = 3.51525e-07 4.61938e-08 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049301 | 0.049301 | 0.049301 | 0.0 | 60.77 Neigh | 0.023468 | 0.023468 | 0.023468 | 0.0 | 28.93 Comm | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 3.95 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Other | | 0.005088 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21008 -414.93852 -414.93852 -164.47381 -169.87353 -67.066454 -256.48144 -414.93852 0 21021 -414.94113 -414.94113 9.4037574 -5.0978747 16.217904 17.091242 -414.94113 0 Loop time of 0.0361619 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.938524885 -414.94112852 -414.94112852 Force two-norm initial, final = 0.400184 0.0738609 Force max component initial, final = 0.310054 0.0206613 Final line search alpha, max atom move = 2.03347e-06 4.20141e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028984 | 0.028984 | 0.028984 | 0.0 | 80.15 Neigh | 0.0031929 | 0.0031929 | 0.0031929 | 0.0 | 8.83 Comm | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.12 Other | | 0.002879 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21021 -414.97773 -414.97773 -118.56079 -20.845077 -25.144787 -309.69251 -414.97773 0 21032 -414.98141 -414.98141 25.296373 10.545633 22.544262 42.799225 -414.98141 0 Loop time of 0.031373 on 1 procs for 11 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.977725077 -414.981407068 -414.981407068 Force two-norm initial, final = 0.407087 0.107704 Force max component initial, final = 0.374236 0.051732 Final line search alpha, max atom move = 8.57653e-07 4.43681e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021651 | 0.021651 | 0.021651 | 0.0 | 69.01 Neigh | 0.0063572 | 0.0063572 | 0.0063572 | 0.0 | 20.26 Comm | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Other | | 0.002108 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21032 -415.0189 -415.0189 -59.952911 66.783146 -3.8044205 -242.83746 -415.0189 0 21053 -415.0238 -415.0238 3.2403156 -8.4550552 -10.000631 28.176633 -415.0238 0 Loop time of 0.0428591 on 1 procs for 21 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.018900144 -415.023804098 -415.023804098 Force two-norm initial, final = 0.343421 0.0725914 Force max component initial, final = 0.293345 0.0340498 Final line search alpha, max atom move = 1.17772e-06 4.01011e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031816 | 0.031816 | 0.031816 | 0.0 | 74.23 Neigh | 0.0063756 | 0.0063756 | 0.0063756 | 0.0 | 14.88 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003197 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21053 -415.05886 -415.05886 -81.618737 28.273818 -27.544004 -245.58603 -415.05886 0 21077 -415.0639 -415.0639 7.3971135 8.6165326 -11.966971 25.541779 -415.0639 0 Loop time of 0.0567729 on 1 procs for 24 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.058856814 -415.063896172 -415.063896172 Force two-norm initial, final = 0.320215 0.0607679 Force max component initial, final = 0.296591 0.030858 Final line search alpha, max atom move = 2.84361e-06 8.77481e-08 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039155 | 0.039155 | 0.039155 | 0.0 | 68.97 Neigh | 0.011369 | 0.011369 | 0.011369 | 0.0 | 20.03 Comm | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.10 Other | | 0.004212 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21077 -415.09456 -415.09456 -110.80901 -44.776268 -27.582243 -260.06851 -415.09456 0 21100 -415.09804 -415.09804 14.728691 -7.0986992 7.4729899 43.811783 -415.09804 0 Loop time of 0.057564 on 1 procs for 23 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.094559545 -415.098040467 -415.098040467 Force two-norm initial, final = 0.338164 0.0762239 Force max component initial, final = 0.313988 0.052911 Final line search alpha, max atom move = 1.44193e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037672 | 0.037672 | 0.037672 | 0.0 | 65.44 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 24.27 Comm | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003831 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21100 -415.12312 -415.12312 -140.88129 -162.71236 -10.234784 -249.69672 -415.12312 0 21116 -415.12564 -415.12564 66.508975 22.369403 77.909677 99.247845 -415.12564 0 Loop time of 0.0434451 on 1 procs for 16 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123123239 -415.125641168 -415.125641168 Force two-norm initial, final = 0.373987 0.17019 Force max component initial, final = 0.301375 0.119806 Final line search alpha, max atom move = 3.18407e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032278 | 0.032278 | 0.032278 | 0.0 | 74.30 Neigh | 0.006326 | 0.006326 | 0.006326 | 0.0 | 14.56 Comm | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003421 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21116 -415.14366 -415.14366 -99.710664 -193.21424 67.281521 -173.19927 -415.14366 0 21127 -415.14598 -415.14598 168.02015 190.33638 94.077815 219.64627 -415.14598 0 Loop time of 0.0355792 on 1 procs for 11 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143659218 -415.145982013 -415.145982013 Force two-norm initial, final = 0.347828 0.376704 Force max component initial, final = 0.233116 0.265015 Final line search alpha, max atom move = 5.99822e-08 1.58962e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025138 | 0.025138 | 0.025138 | 0.0 | 70.65 Neigh | 0.0065513 | 0.0065513 | 0.0065513 | 0.0 | 18.41 Comm | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002681 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21127 -415.15634 -415.15634 30.672864 -18.535849 105.14817 5.4062727 -415.15634 0 21129 -415.15634 -415.15634 -1.4209551 -39.245882 54.727598 -19.744581 -415.15634 0 Loop time of 0.0213981 on 1 procs for 2 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156338462 -415.15634039 -415.15634039 Force two-norm initial, final = 0.168442 0.137418 Force max component initial, final = 0.126808 0.0660006 Final line search alpha, max atom move = 5.77979e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018981 | 0.018981 | 0.018981 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.13 Other | | 0.001842 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21129 -415.1574 -415.1574 -74.792387 -177.49862 90.708624 -137.58717 -415.1574 0 21147 -415.16255 -415.16255 42.345087 45.087662 46.853754 35.093844 -415.16255 0 Loop time of 0.0472941 on 1 procs for 18 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157402676 -415.162553238 -415.162553238 Force two-norm initial, final = 0.318849 0.170345 Force max component initial, final = 0.214071 0.0564712 Final line search alpha, max atom move = 3.37756e-07 1.90735e-08 Iterations, force evaluations = 18 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035865 | 0.035865 | 0.035865 | 0.0 | 75.83 Neigh | 0.006279 | 0.006279 | 0.006279 | 0.0 | 13.28 Comm | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.13 Other | | 0.003564 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21147 -415.15521 -415.15521 38.237087 -8.3428113 109.77258 13.28149 -415.15521 0 21148 -415.15521 -415.15521 38.237087 -8.3428113 109.77258 13.28149 -415.15521 0 Loop time of 0.020421 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.155206027 -415.155206027 -415.155206027 Force two-norm initial, final = 0.205263 0.205263 Force max component initial, final = 0.132344 0.132344 Final line search alpha, max atom move = 2.8824e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017894 | 0.017894 | 0.017894 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001943 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21148 -415.13976 -415.13976 105.16735 40.842026 168.15447 106.50555 -415.13976 0 21176 -415.14702 -415.14702 45.604595 85.790212 30.054434 20.96914 -415.14702 0 Loop time of 0.0554981 on 1 procs for 28 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139759873 -415.147024462 -415.147024462 Force two-norm initial, final = 0.309905 0.12957 Force max component initial, final = 0.202731 0.103442 Final line search alpha, max atom move = 6.03024e-07 6.2378e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038438 | 0.038438 | 0.038438 | 0.0 | 69.26 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 19.62 Comm | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.12 Other | | 0.004129 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21176 -415.1276 -415.1276 169.52775 227.01677 69.980458 211.58604 -415.1276 0 21177 -415.1276 -415.1276 169.52775 227.01677 69.980458 211.58604 -415.1276 0 Loop time of 0.0209811 on 1 procs for 1 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127596123 -415.127596123 -415.127596123 Force two-norm initial, final = 0.394134 0.394134 Force max component initial, final = 0.273703 0.273703 Final line search alpha, max atom move = 6.96869e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01786 | 0.01786 | 0.01786 | 0.0 | 85.12 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.42 Comm | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001789 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21177 -415.10613 -415.10613 317.87403 393.99125 93.699984 465.93085 -415.10613 0 21200 -415.10929 -415.10929 165.61828 204.03864 104.65228 188.16391 -415.10929 0 Loop time of 0.0574288 on 1 procs for 23 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106134149 -415.109285938 -415.109285938 Force two-norm initial, final = 0.76043 0.359226 Force max component initial, final = 0.561749 0.246024 Final line search alpha, max atom move = 6.43441e-08 1.58302e-08 Iterations, force evaluations = 23 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04248 | 0.04248 | 0.04248 | 0.0 | 73.97 Neigh | 0.0083706 | 0.0083706 | 0.0083706 | 0.0 | 14.58 Comm | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.10 Other | | 0.004561 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21200 -415.0906 -415.0906 300.17546 332.56803 116.645 451.31336 -415.0906 0 21213 -415.0916 -415.0916 4.0407862 6.4914312 -32.370554 38.001481 -415.0916 0 Loop time of 0.034888 on 1 procs for 13 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090596397 -415.091604735 -415.091604735 Force two-norm initial, final = 0.695097 0.0858249 Force max component initial, final = 0.544283 0.0458314 Final line search alpha, max atom move = 1.66466e-06 7.62939e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02442 | 0.02442 | 0.02442 | 0.0 | 69.99 Neigh | 0.0069909 | 0.0069909 | 0.0069909 | 0.0 | 20.04 Comm | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002262 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21213 -415.07625 -415.07625 105.5624 60.505497 -23.378628 279.56033 -415.07625 0 21224 -415.07744 -415.07744 36.414525 19.715182 -6.4265428 95.954935 -415.07744 0 Loop time of 0.0359731 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.076249733 -415.077441082 -415.077441082 Force two-norm initial, final = 0.35259 0.133794 Force max component initial, final = 0.337309 0.115754 Final line search alpha, max atom move = 4.06605e-07 4.7066e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024557 | 0.024557 | 0.024557 | 0.0 | 68.27 Neigh | 0.0075886 | 0.0075886 | 0.0075886 | 0.0 | 21.10 Comm | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002526 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21224 -415.06603 -415.06603 110.23947 21.468355 8.3609098 300.88915 -415.06603 0 21240 -415.06695 -415.06695 45.468626 46.319794 48.238905 41.84718 -415.06695 0 Loop time of 0.0473831 on 1 procs for 16 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066032394 -415.066953386 -415.066953386 Force two-norm initial, final = 0.372852 0.107644 Force max component initial, final = 0.363108 0.058233 Final line search alpha, max atom move = 6.60672e-07 3.84729e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03172 | 0.03172 | 0.03172 | 0.0 | 66.94 Neigh | 0.010555 | 0.010555 | 0.010555 | 0.0 | 22.28 Comm | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003381 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21240 -415.05984 -415.05984 105.1403 32.34275 67.775489 215.30266 -415.05984 0 21241 -415.05984 -415.05984 105.1403 32.34275 67.775489 215.30266 -415.05984 0 Loop time of 0.0173261 on 1 procs for 1 steps with 116 atoms 115.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059841539 -415.059841539 -415.059841539 Force two-norm initial, final = 0.283693 0.283693 Force max component initial, final = 0.259857 0.259857 Final line search alpha, max atom move = 1.468e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014614 | 0.014614 | 0.014614 | 0.0 | 84.35 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 4.15 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001441 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21241 -415.05712 -415.05712 160.14155 29.555024 85.401254 365.46836 -415.05712 0 21257 -415.05888 -415.05888 12.337877 5.0853951 -64.340461 96.268696 -415.05888 0 Loop time of 0.0507209 on 1 procs for 16 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.057117574 -415.058878102 -415.058878102 Force two-norm initial, final = 0.462494 0.148552 Force max component initial, final = 0.441098 0.11618 Final line search alpha, max atom move = 3.3546e-07 3.89735e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033258 | 0.033258 | 0.033258 | 0.0 | 65.57 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 23.12 Comm | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003795 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21257 -415.06123 -415.06123 57.122106 26.545194 -54.505943 199.32707 -415.06123 0 21258 -415.06123 -415.06123 57.122106 26.545194 -54.505943 199.32707 -415.06123 0 Loop time of 0.0143452 on 1 procs for 1 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.061228676 -415.061228676 -415.061228676 Force two-norm initial, final = 0.25759 0.25759 Force max component initial, final = 0.240639 0.240639 Final line search alpha, max atom move = 1.58524e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012094 | 0.012094 | 0.012094 | 0.0 | 84.31 Neigh | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 4.75 Comm | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.11 Other | | 0.001141 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21258 -415.06796 -415.06796 96.886602 70.882195 -50.546668 270.32428 -415.06796 0 21259 -415.06796 -415.06796 96.886602 70.882195 -50.546668 270.32428 -415.06796 0 Loop time of 0.0184932 on 1 procs for 1 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067955812 -415.067955812 -415.067955812 Force two-norm initial, final = 0.348293 0.348293 Force max component initial, final = 0.326351 0.326351 Final line search alpha, max atom move = 5.84447e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015305 | 0.015305 | 0.015305 | 0.0 | 82.76 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 6.17 Comm | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.15 Other | | 0.001469 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21259 -415.07863 -415.07863 125.22008 122.95753 -47.725827 300.42852 -415.07863 0 21260 -415.07863 -415.07863 125.22008 122.95753 -47.725827 300.42852 -415.07863 0 Loop time of 0.022783 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078628127 -415.078628127 -415.078628127 Force two-norm initial, final = 0.401612 0.401612 Force max component initial, final = 0.362695 0.362695 Final line search alpha, max atom move = 5.25883e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019094 | 0.019094 | 0.019094 | 0.0 | 83.81 Neigh | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 3.91 Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.002069 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21260 -415.09242 -415.09242 131.02309 152.51676 -39.409122 279.96163 -415.09242 0 21261 -415.09242 -415.09242 131.02309 152.51676 -39.409122 279.96163 -415.09242 0 Loop time of 0.0199721 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092416771 -415.092416771 -415.092416771 Force two-norm initial, final = 0.395036 0.395036 Force max component initial, final = 0.337986 0.337986 Final line search alpha, max atom move = 5.64328e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016688 | 0.016688 | 0.016688 | 0.0 | 83.56 Neigh | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 4.39 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001789 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21261 -415.10807 -415.10807 98.755128 120.55921 -23.546211 199.25238 -415.10807 0 21262 -415.10807 -415.10807 98.755128 120.55921 -23.546211 199.25238 -415.10807 0 Loop time of 0.0203679 on 1 procs for 1 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108070139 -415.108070139 -415.108070139 Force two-norm initial, final = 0.299274 0.299274 Force max component initial, final = 0.240549 0.240549 Final line search alpha, max atom move = 7.92915e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017108 | 0.017108 | 0.017108 | 0.0 | 83.99 Neigh | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 4.26 Comm | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001769 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21262 -415.1242 -415.1242 18.857628 3.1733886 -6.5476115 59.947106 -415.1242 0 21263 -415.1242 -415.1242 18.857628 3.1733886 -6.5476115 59.947106 -415.1242 0 Loop time of 0.0161121 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124199059 -415.124199059 -415.124199059 Force two-norm initial, final = 0.16037 0.16037 Force max component initial, final = 0.0723716 0.0723716 Final line search alpha, max atom move = 2.63549e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013631 | 0.013631 | 0.013631 | 0.0 | 84.60 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 4.70 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001225 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21263 -415.13968 -415.13968 -96.378509 -178.55406 0.47697997 -111.05845 -415.13968 0 21271 -415.14294 -415.14294 48.732063 51.747054 41.88043 52.568704 -415.14294 0 Loop time of 0.0219972 on 1 procs for 8 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139681744 -415.142944157 -415.142944157 Force two-norm initial, final = 0.323539 0.118047 Force max component initial, final = 0.215561 0.0634533 Final line search alpha, max atom move = 7.80433e-07 4.95211e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017488 | 0.017488 | 0.017488 | 0.0 | 79.50 Neigh | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 9.66 Comm | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.001667 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21271 -415.15871 -415.15871 -70.854562 -122.3261 27.505164 -117.74275 -415.15871 0 21281 -415.15951 -415.15951 20.334133 22.28442 4.8811677 33.83681 -415.15951 0 Loop time of 0.0292382 on 1 procs for 10 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158709832 -415.159505432 -415.159505432 Force two-norm initial, final = 0.225778 0.068441 Force max component initial, final = 0.147643 0.0408396 Final line search alpha, max atom move = 2.08858e-06 8.52968e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02132 | 0.02132 | 0.02132 | 0.0 | 72.92 Neigh | 0.0046401 | 0.0046401 | 0.0046401 | 0.0 | 15.87 Comm | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002234 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21281 -415.17196 -415.17196 -66.541124 -78.367266 -28.425315 -92.83079 -415.17196 0 21288 -415.17288 -415.17288 23.871889 86.111615 -58.788846 44.292897 -415.17288 0 Loop time of 0.027164 on 1 procs for 7 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171955168 -415.172879879 -415.172879879 Force two-norm initial, final = 0.173362 0.142114 Force max component initial, final = 0.112029 0.103929 Final line search alpha, max atom move = 3.7734e-07 3.92164e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020765 | 0.020765 | 0.020765 | 0.0 | 76.44 Neigh | 0.0032234 | 0.0032234 | 0.0032234 | 0.0 | 11.87 Comm | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002212 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21288 -415.17954 -415.17954 -10.114881 89.661697 -102.27375 -17.732593 -415.17954 0 21290 -415.17958 -415.17958 30.050987 36.68853 24.198189 29.266243 -415.17958 0 Loop time of 0.019429 on 1 procs for 2 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179542553 -415.179580185 -415.179580185 Force two-norm initial, final = 0.169426 0.0732286 Force max component initial, final = 0.123409 0.0442608 Final line search alpha, max atom move = 1.31714e-06 5.82976e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016805 | 0.016805 | 0.016805 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.002019 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21290 -415.17749 -415.17749 58.424303 135.76107 -7.9198277 47.431667 -415.17749 0 21291 -415.17749 -415.17749 58.424303 135.76107 -7.9198277 47.431667 -415.17749 0 Loop time of 0.014014 on 1 procs for 1 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177493144 -415.177493144 -415.177493144 Force two-norm initial, final = 0.17803 0.17803 Force max component initial, final = 0.163807 0.163807 Final line search alpha, max atom move = 2.32877e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012439 | 0.012439 | 0.012439 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.13 Other | | 0.00117 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21291 -415.16548 -415.16548 143.65745 303.35637 -18.155912 145.7719 -415.16548 0 21293 -415.16549 -415.16549 14.737895 140.89247 -114.52095 17.842163 -415.16549 0 Loop time of 0.0182471 on 1 procs for 2 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16547697 -415.165486488 -415.165486488 Force two-norm initial, final = 0.412104 0.229963 Force max component initial, final = 0.366025 0.170007 Final line search alpha, max atom move = 2.24384e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016171 | 0.016171 | 0.016171 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001559 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21293 -415.14333 -415.14333 129.2738 319.36296 -107.53195 175.99038 -415.14333 0 21294 -415.14333 -415.14333 129.2738 319.36296 -107.53195 175.99038 -415.14333 0 Loop time of 0.0142059 on 1 procs for 1 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143326758 -415.143326758 -415.143326758 Force two-norm initial, final = 0.476955 0.476955 Force max component initial, final = 0.385405 0.385405 Final line search alpha, max atom move = 4.94895e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012703 | 0.012703 | 0.012703 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001109 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21294 -415.11133 -415.11133 238.23173 443.40634 -97.444263 368.73311 -415.11133 0 21300 -415.11432 -415.11432 -772.28849 -638.31728 -992.7637 -685.78448 -415.11432 0 21309 -415.11554 -415.11554 3.2089332 1.9400045 -7.0792516 14.766047 -415.11554 0 Loop time of 0.0367382 on 1 procs for 15 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111327937 -415.115535158 -415.115535158 Force two-norm initial, final = 0.73782 0.0360154 Force max component initial, final = 0.535099 0.017821 Final line search alpha, max atom move = 7.62939e-06 1.35963e-07 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025948 | 0.025948 | 0.025948 | 0.0 | 70.63 Neigh | 0.0066693 | 0.0066693 | 0.0066693 | 0.0 | 18.15 Comm | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002771 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21309 -415.07769 -415.07769 82.275861 29.312468 -0.18236376 217.69748 -415.07769 0 21310 -415.07769 -415.07769 82.275861 29.312468 -0.18236376 217.69748 -415.07769 0 Loop time of 0.018852 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.077693409 -415.077693409 -415.077693409 Force two-norm initial, final = 0.288016 0.288016 Force max component initial, final = 0.262809 0.262809 Final line search alpha, max atom move = 1.45151e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015883 | 0.015883 | 0.015883 | 0.0 | 84.25 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.80 Comm | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001662 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21310 -415.03138 -415.03138 130.11021 -40.736689 0.80710161 430.2602 -415.03138 0 21328 -415.03668 -415.03668 3.9915467 -37.930645 -87.026375 136.93166 -415.03668 0 Loop time of 0.0491202 on 1 procs for 18 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03138345 -415.036677972 -415.036677972 Force two-norm initial, final = 0.56188 0.207184 Force max component initial, final = 0.51942 0.165288 Final line search alpha, max atom move = 2.30791e-07 3.8147e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032524 | 0.032524 | 0.032524 | 0.0 | 66.21 Neigh | 0.011045 | 0.011045 | 0.011045 | 0.0 | 22.49 Comm | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003653 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21328 -414.98801 -414.98801 47.992358 -147.90723 -80.909257 372.79356 -414.98801 0 21352 -414.99048 -414.99048 28.893017 38.772053 35.115539 12.791459 -414.99048 0 Loop time of 0.0561471 on 1 procs for 24 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.988006569 -414.990478391 -414.990478391 Force two-norm initial, final = 0.504747 0.0767333 Force max component initial, final = 0.450172 0.0468448 Final line search alpha, max atom move = 1.29173e-06 6.0511e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033465 | 0.033465 | 0.033465 | 0.0 | 59.60 Neigh | 0.016826 | 0.016826 | 0.016826 | 0.0 | 29.97 Comm | 0.0022068 | 0.0022068 | 0.0022068 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003606 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 38 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21352 -414.94135 -414.94135 113.68644 -18.918352 54.512302 305.46538 -414.94135 0 21364 -414.94308 -414.94308 69.789718 62.810036 68.513618 78.0455 -414.94308 0 Loop time of 0.030968 on 1 procs for 12 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.941348173 -414.943076665 -414.943076665 Force two-norm initial, final = 0.391859 0.172307 Force max component initial, final = 0.36892 0.0942359 Final line search alpha, max atom move = 3.32213e-07 3.13064e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022363 | 0.022363 | 0.022363 | 0.0 | 72.21 Neigh | 0.0051553 | 0.0051553 | 0.0051553 | 0.0 | 16.65 Comm | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002341 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21364 -414.89898 -414.89898 220.61548 125.84756 106.48921 429.50968 -414.89898 0 21383 -414.90356 -414.90356 19.141849 49.983101 16.366789 -8.9243419 -414.90356 0 Loop time of 0.0555048 on 1 procs for 19 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.898979598 -414.903559876 -414.903559876 Force two-norm initial, final = 0.567932 0.0903715 Force max component initial, final = 0.518837 0.0604175 Final line search alpha, max atom move = 1.21563e-06 7.34455e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033343 | 0.033343 | 0.033343 | 0.0 | 60.07 Neigh | 0.016152 | 0.016152 | 0.016152 | 0.0 | 29.10 Comm | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003803 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21383 -414.91691 -414.91691 -42.168334 52.711481 -30.712751 -148.50373 -414.91691 0 21385 -414.91695 -414.91695 67.552809 102.08738 75.573878 24.997171 -414.91695 0 Loop time of 0.0208371 on 1 procs for 2 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.916914115 -414.916954201 -414.916954201 Force two-norm initial, final = 0.208372 0.173903 Force max component initial, final = 0.179478 0.123353 Final line search alpha, max atom move = 2.37442e-07 2.92892e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017162 | 0.017162 | 0.017162 | 0.0 | 82.36 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 5.51 Comm | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001858 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21385 -414.88415 -414.88415 256.0015 260.22022 115.46249 392.32177 -414.88415 0 21388 -414.88423 -414.88423 42.159618 42.334713 61.244388 22.899752 -414.88423 0 Loop time of 0.0234561 on 1 procs for 3 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88414878 -414.884226478 -414.884226478 Force two-norm initial, final = 0.594335 0.138076 Force max component initial, final = 0.474077 0.0740454 Final line search alpha, max atom move = 5.13012e-07 3.79862e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017627 | 0.017627 | 0.017627 | 0.0 | 75.15 Neigh | 0.0032623 | 0.0032623 | 0.0032623 | 0.0 | 13.91 Comm | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Other | | 0.001773 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21388 -414.85769 -414.85769 234.08897 213.87537 109.516 378.87556 -414.85769 0 21400 -414.86491 -414.86491 -207.64079 -306.71964 -316.08001 -0.12272259 -414.86491 0 21420 -414.86855 -414.86855 1.3333762 14.77949 -34.488714 23.709353 -414.86855 0 Loop time of 0.0768511 on 1 procs for 32 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.857688963 -414.868551759 -414.868551759 Force two-norm initial, final = 0.579735 0.0878332 Force max component initial, final = 0.45797 0.0417179 Final line search alpha, max atom move = 9.14402e-07 3.8147e-08 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044602 | 0.044602 | 0.044602 | 0.0 | 58.04 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 31.47 Comm | 0.0030003 | 0.0030003 | 0.0030003 | 0.0 | 3.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.08 Other | | 0.004976 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 46 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21420 -414.85382 -414.85382 156.48384 149.44587 10.628711 309.37693 -414.85382 0 21500 -414.86756 -414.86756 -24.585154 1.9125175 -20.260366 -55.407614 -414.86756 0 21506 -414.86767 -414.86767 35.941908 2.7489394 26.510848 78.565937 -414.86767 0 Loop time of 0.158673 on 1 procs for 86 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853821741 -414.867669335 -414.867669335 Force two-norm initial, final = 0.436612 0.104916 Force max component initial, final = 0.374203 0.0950133 Final line search alpha, max atom move = 9.02796e-07 8.57776e-08 Iterations, force evaluations = 86 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094813 | 0.094813 | 0.094813 | 0.0 | 59.75 Neigh | 0.046484 | 0.046484 | 0.046484 | 0.0 | 29.30 Comm | 0.0060797 | 0.0060797 | 0.0060797 | 0.0 | 3.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.07 Other | | 0.01116 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 92 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21506 -414.86221 -414.86221 141.04476 94.292974 58.500693 270.34062 -414.86221 0 21508 -414.86221 -414.86221 33.407338 -7.3500029 -37.038656 144.61067 -414.86221 0 Loop time of 0.017585 on 1 procs for 2 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862208669 -414.862212126 -414.862212126 Force two-norm initial, final = 0.359766 0.192672 Force max component initial, final = 0.327154 0.17501 Final line search alpha, max atom move = 2.1797e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014228 | 0.014228 | 0.014228 | 0.0 | 80.91 Neigh | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 8.51 Comm | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001335 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21508 -414.85907 -414.85907 99.045283 52.068191 -18.477713 263.54537 -414.85907 0 21512 -414.85912 -414.85912 60.509616 63.199851 76.730349 41.598649 -414.85912 0 Loop time of 0.021657 on 1 procs for 4 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859073755 -414.859120674 -414.859120674 Force two-norm initial, final = 0.341061 0.163902 Force max component initial, final = 0.318977 0.0928965 Final line search alpha, max atom move = 4.10639e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016759 | 0.016759 | 0.016759 | 0.0 | 77.39 Neigh | 0.0025959 | 0.0025959 | 0.0025959 | 0.0 | 11.99 Comm | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001597 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21512 -414.85855 -414.85855 81.21091 88.393953 80.95929 74.279486 -414.85855 0 21513 -414.85855 -414.85855 81.21091 88.393953 80.95929 74.279486 -414.85855 0 Loop time of 0.0206969 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858547852 -414.858547852 -414.858547852 Force two-norm initial, final = 0.20353 0.20353 Force max component initial, final = 0.106995 0.106995 Final line search alpha, max atom move = 1.78265e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017172 | 0.017172 | 0.017172 | 0.0 | 82.97 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 5.20 Comm | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.13 Other | | 0.001796 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21513 -414.86061 -414.86061 55.109697 78.291903 70.303016 16.734172 -414.86061 0 21514 -414.86061 -414.86061 55.109697 78.291903 70.303016 16.734172 -414.86061 0 Loop time of 0.0198011 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860614158 -414.860614158 -414.860614158 Force two-norm initial, final = 0.161628 0.161628 Force max component initial, final = 0.094767 0.094767 Final line search alpha, max atom move = 4.02534e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017428 | 0.017428 | 0.017428 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.18 Other | | 0.001788 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21514 -414.86499 -414.86499 -14.802744 32.785092 45.416689 -122.61001 -414.86499 0 21540 -414.86578 -414.86578 21.491481 19.26364 23.944479 21.266325 -414.86578 0 Loop time of 0.0536251 on 1 procs for 26 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864992469 -414.865776547 -414.865776547 Force two-norm initial, final = 0.174644 0.0541566 Force max component initial, final = 0.148411 0.0289796 Final line search alpha, max atom move = 2.56583e-06 7.43566e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035388 | 0.035388 | 0.035388 | 0.0 | 65.99 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 23.55 Comm | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003562 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21540 -414.87123 -414.87123 -84.778129 -59.91282 -13.436103 -180.98546 -414.87123 0 21552 -414.87171 -414.87171 -12.535513 -10.603573 -19.154944 -7.8480225 -414.87171 0 Loop time of 0.0375571 on 1 procs for 12 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871231741 -414.871706748 -414.871706748 Force two-norm initial, final = 0.238699 0.0411549 Force max component initial, final = 0.219067 0.0231799 Final line search alpha, max atom move = 5.51113e-06 1.27748e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026821 | 0.026821 | 0.026821 | 0.0 | 71.41 Neigh | 0.0065751 | 0.0065751 | 0.0065751 | 0.0 | 17.51 Comm | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002785 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15532 ave 15532 max 15532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15532 Ave neighs/atom = 133.897 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21552 -414.87977 -414.87977 -149.97166 -122.27302 -67.233868 -260.40809 -414.87977 0 21560 -414.88103 -414.88103 84.412126 81.967942 95.848373 75.420062 -414.88103 0 Loop time of 0.0302939 on 1 procs for 8 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.879765819 -414.881025901 -414.881025901 Force two-norm initial, final = 0.368208 0.184496 Force max component initial, final = 0.315154 0.115951 Final line search alpha, max atom move = 3.28991e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021247 | 0.021247 | 0.021247 | 0.0 | 70.14 Neigh | 0.0058641 | 0.0058641 | 0.0058641 | 0.0 | 19.36 Comm | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002089 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21560 -414.89391 -414.89391 -83.087954 -65.380856 40.746082 -224.62909 -414.89391 0 21574 -414.89718 -414.89718 37.44155 58.678939 -22.283844 75.929556 -414.89718 0 Loop time of 0.040561 on 1 procs for 14 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89390591 -414.897177327 -414.897177327 Force two-norm initial, final = 0.308487 0.129932 Force max component initial, final = 0.271742 0.0918711 Final line search alpha, max atom move = 4.15223e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028094 | 0.028094 | 0.028094 | 0.0 | 69.26 Neigh | 0.0081477 | 0.0081477 | 0.0081477 | 0.0 | 20.09 Comm | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.002845 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21574 -414.91806 -414.91806 -148.35192 -107.21452 -75.687587 -262.15366 -414.91806 0 21599 -414.92286 -414.92286 46.335573 27.079339 22.58014 89.347242 -414.92286 0 Loop time of 0.0607562 on 1 procs for 25 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.918055607 -414.922855847 -414.922855847 Force two-norm initial, final = 0.379729 0.129526 Force max component initial, final = 0.317025 0.108059 Final line search alpha, max atom move = 5.56391e-07 6.01232e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036406 | 0.036406 | 0.036406 | 0.0 | 59.92 Neigh | 0.018194 | 0.018194 | 0.018194 | 0.0 | 29.95 Comm | 0.0023739 | 0.0023739 | 0.0023739 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.003728 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21599 -414.95308 -414.95308 -119.99825 -90.625519 -17.123366 -252.24586 -414.95308 0 21600 -414.95319 -414.95319 74.294099 96.473596 139.73834 -13.329633 -414.95319 0 21621 -414.95727 -414.95727 36.131822 59.964123 -49.118103 97.549446 -414.95727 0 Loop time of 0.057929 on 1 procs for 22 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.953078911 -414.957273733 -414.957273733 Force two-norm initial, final = 0.353534 0.159699 Force max component initial, final = 0.304891 0.117932 Final line search alpha, max atom move = 3.23466e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038992 | 0.038992 | 0.038992 | 0.0 | 67.31 Neigh | 0.01238 | 0.01238 | 0.01238 | 0.0 | 21.37 Comm | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 3.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Other | | 0.004457 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21621 -414.99314 -414.99314 -76.815556 47.36241 -71.241635 -206.56744 -414.99314 0 21631 -414.9954 -414.9954 59.037495 68.576806 62.498304 46.037374 -414.9954 0 Loop time of 0.0366211 on 1 procs for 10 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.993142599 -414.995402463 -414.995402463 Force two-norm initial, final = 0.295157 0.146058 Force max component initial, final = 0.24958 0.08282 Final line search alpha, max atom move = 3.3069e-07 2.73877e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024983 | 0.024983 | 0.024983 | 0.0 | 68.22 Neigh | 0.0077009 | 0.0077009 | 0.0077009 | 0.0 | 21.03 Comm | 0.001322 | 0.001322 | 0.001322 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002591 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21631 -415.03027 -415.03027 -16.678774 114.98083 50.822008 -215.83916 -415.03027 0 21691 -415.04103 -415.04103 88.038427 87.397245 100.1295 76.588537 -415.04103 0 Loop time of 0.0952621 on 1 procs for 60 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030273675 -415.041029997 -415.041029997 Force two-norm initial, final = 0.327859 0.186355 Force max component initial, final = 0.260712 0.12088 Final line search alpha, max atom move = 3.15578e-07 3.8147e-08 Iterations, force evaluations = 60 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064941 | 0.064941 | 0.064941 | 0.0 | 68.17 Neigh | 0.020032 | 0.020032 | 0.020032 | 0.0 | 21.03 Comm | 0.0033867 | 0.0033867 | 0.0033867 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.08 Other | | 0.00683 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21691 -415.07555 -415.07555 3.8888623 111.18186 94.563099 -194.07837 -415.07555 0 21700 -415.07667 -415.07667 152.43235 56.325415 162.18239 238.78923 -415.07667 0 21704 -415.07688 -415.07688 43.001966 9.6812067 51.361763 67.962929 -415.07688 0 Loop time of 0.0307648 on 1 procs for 13 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.075550071 -415.076883224 -415.076883224 Force two-norm initial, final = 0.307104 0.111317 Force max component initial, final = 0.234316 0.0820846 Final line search alpha, max atom move = 7.45923e-07 6.12288e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02199 | 0.02199 | 0.02199 | 0.0 | 71.48 Neigh | 0.0056508 | 0.0056508 | 0.0056508 | 0.0 | 18.37 Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 3.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002055 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21704 -415.10478 -415.10478 -73.496323 -58.714524 40.748755 -202.5232 -415.10478 0 21719 -415.1069 -415.1069 49.727833 50.464802 50.797967 47.920731 -415.1069 0 Loop time of 0.0328908 on 1 procs for 15 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.104775424 -415.106897729 -415.106897729 Force two-norm initial, final = 0.283782 0.118736 Force max component initial, final = 0.244481 0.0612989 Final line search alpha, max atom move = 4.51912e-07 2.77017e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025068 | 0.025068 | 0.025068 | 0.0 | 76.22 Neigh | 0.0044496 | 0.0044496 | 0.0044496 | 0.0 | 13.53 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002318 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21719 -415.12836 -415.12836 -94.425289 -105.1579 39.288345 -217.40632 -415.12836 0 21735 -415.13073 -415.13073 30.333478 35.07349 31.465358 24.461584 -415.13073 0 Loop time of 0.052716 on 1 procs for 16 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128358074 -415.130728192 -415.130728192 Force two-norm initial, final = 0.318387 0.100053 Force max component initial, final = 0.262383 0.0423204 Final line search alpha, max atom move = 6.40805e-07 2.71191e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035937 | 0.035937 | 0.035937 | 0.0 | 68.17 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 20.72 Comm | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.00395 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21735 -415.14518 -415.14518 -110.19135 -155.0477 34.017956 -209.5443 -415.14518 0 21738 -415.14528 -415.14528 19.312781 10.872222 47.195006 -0.1288844 -415.14528 0 Loop time of 0.0182061 on 1 procs for 3 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145183003 -415.14527811 -415.14527811 Force two-norm initial, final = 0.340538 0.136482 Force max component initial, final = 0.25283 0.0569241 Final line search alpha, max atom move = 6.70137e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015595 | 0.015595 | 0.015595 | 0.0 | 85.66 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.19 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001337 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21738 -415.15085 -415.15085 -76.606648 -148.13656 75.979026 -157.66241 -415.15085 0 21759 -415.1563 -415.1563 85.398399 93.679897 42.773713 119.74159 -415.1563 0 Loop time of 0.0476291 on 1 procs for 21 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15085094 -415.156295456 -415.156295456 Force two-norm initial, final = 0.317472 0.202422 Force max component initial, final = 0.190196 0.144477 Final line search alpha, max atom move = 2.01008e-07 2.9041e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034453 | 0.034453 | 0.034453 | 0.0 | 72.34 Neigh | 0.0080171 | 0.0080171 | 0.0080171 | 0.0 | 16.83 Comm | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.0035 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 21 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21759 -415.15393 -415.15393 49.582296 0.87186875 106.6264 41.248624 -415.15393 0 21778 -415.15393 -415.15393 41.5114 -5.3879411 96.230008 33.692134 -415.15393 0 Loop time of 0.0355978 on 1 procs for 19 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.153925083 -415.153926518 -415.153926518 Force two-norm initial, final = 0.15627 0.143413 Force max component initial, final = 0.128582 0.116045 Final line search alpha, max atom move = 0.0215433 0.0025 Iterations, force evaluations = 19 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031637 | 0.031637 | 0.031637 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.12 Other | | 0.002954 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21778 -415.14283 -415.14283 67.723797 -20.636134 168.81173 54.995791 -415.14283 0 21779 -415.14283 -415.14283 67.723797 -20.636134 168.81173 54.995791 -415.14283 0 Loop time of 0.0211608 on 1 procs for 1 steps with 116 atoms 113.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142834136 -415.142834136 -415.142834136 Force two-norm initial, final = 0.23076 0.23076 Force max component initial, final = 0.203574 0.203574 Final line search alpha, max atom move = 1.87386e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018565 | 0.018565 | 0.018565 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001995 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21779 -415.12497 -415.12497 146.24898 41.940533 228.14518 168.66122 -415.12497 0 21780 -415.12497 -415.12497 146.24898 41.940533 228.14518 168.66122 -415.12497 0 Loop time of 0.0206461 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124968041 -415.124968041 -415.124968041 Force two-norm initial, final = 0.364175 0.364175 Force max component initial, final = 0.275126 0.275126 Final line search alpha, max atom move = 6.93264e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017266 | 0.017266 | 0.017266 | 0.0 | 83.63 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 5.23 Comm | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001683 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21780 -415.10287 -415.10287 265.89003 173.9059 261.02421 362.73999 -415.10287 0 21781 -415.10287 -415.10287 265.89003 173.9059 261.02421 362.73999 -415.10287 0 Loop time of 0.0168271 on 1 procs for 1 steps with 116 atoms 118.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102872109 -415.102872109 -415.102872109 Force two-norm initial, final = 0.603902 0.603902 Force max component initial, final = 0.437437 0.437437 Final line search alpha, max atom move = 2.18014e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014359 | 0.014359 | 0.014359 | 0.0 | 85.33 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.30 Comm | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.00127 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21781 -415.07942 -415.07942 398.89346 325.63153 266.26873 604.78013 -415.07942 0 21800 -415.08567 -415.08567 -20.320586 -13.433437 46.51813 -94.046452 -415.08567 0 21811 -415.08606 -415.08606 29.442144 8.0108043 -12.873216 93.188844 -415.08606 0 Loop time of 0.059041 on 1 procs for 30 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.07941949 -415.08606298 -415.08606298 Force two-norm initial, final = 0.921953 0.119199 Force max component initial, final = 0.729319 0.112391 Final line search alpha, max atom move = 6.78829e-07 7.62939e-08 Iterations, force evaluations = 30 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040634 | 0.040634 | 0.040634 | 0.0 | 68.82 Neigh | 0.012113 | 0.012113 | 0.012113 | 0.0 | 20.52 Comm | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 3.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.004185 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21811 -415.06718 -415.06718 137.47808 122.87721 -32.897835 322.45487 -415.06718 0 21825 -415.06807 -415.06807 18.248502 25.040508 -20.37062 50.075617 -415.06807 0 Loop time of 0.039115 on 1 procs for 14 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067175838 -415.068065573 -415.068065573 Force two-norm initial, final = 0.423833 0.0809479 Force max component initial, final = 0.389094 0.0604126 Final line search alpha, max atom move = 1.32068e-06 7.97856e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024184 | 0.024184 | 0.024184 | 0.0 | 61.83 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 28.03 Comm | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.002425 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21825 -415.05225 -415.05225 88.759506 64.314622 -47.766745 249.73064 -415.05225 0 21828 -415.05227 -415.05227 19.444638 22.701269 29.672081 5.960563 -415.05227 0 Loop time of 0.0188129 on 1 procs for 3 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052247221 -415.052273837 -415.052273837 Force two-norm initial, final = 0.325449 0.0881634 Force max component initial, final = 0.301407 0.035825 Final line search alpha, max atom move = 1.3573e-06 4.86252e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014529 | 0.014529 | 0.014529 | 0.0 | 77.23 Neigh | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 12.29 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001349 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21828 -415.03993 -415.03993 64.083536 7.2489109 8.971073 176.03063 -415.03993 0 21830 -415.03995 -415.03995 21.88818 -26.245009 -25.310803 117.22035 -415.03995 0 Loop time of 0.0201991 on 1 procs for 2 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039933948 -415.039946173 -415.039946173 Force two-norm initial, final = 0.238728 0.18331 Force max component initial, final = 0.212479 0.141492 Final line search alpha, max atom move = 2.69605e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015994 | 0.015994 | 0.015994 | 0.0 | 79.18 Neigh | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 10.14 Comm | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001521 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21830 -415.03205 -415.03205 58.5634 -54.934539 -34.517663 265.1424 -415.03205 0 21851 -415.03503 -415.03503 41.589439 55.151395 50.219473 19.39745 -415.03503 0 Loop time of 0.0457659 on 1 procs for 21 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032048786 -415.035034863 -415.035034863 Force two-norm initial, final = 0.354623 0.105143 Force max component initial, final = 0.32006 0.066594 Final line search alpha, max atom move = 6.90619e-07 4.59911e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02848 | 0.02848 | 0.02848 | 0.0 | 62.23 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 27.64 Comm | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.002846 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 34 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21851 -415.03292 -415.03292 71.406235 45.955785 47.766172 120.49675 -415.03292 0 21852 -415.03292 -415.03292 71.406235 45.955785 47.766172 120.49675 -415.03292 0 Loop time of 0.017493 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032919876 -415.032919876 -415.032919876 Force two-norm initial, final = 0.174476 0.174476 Force max component initial, final = 0.145476 0.145476 Final line search alpha, max atom move = 2.62221e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014786 | 0.014786 | 0.014786 | 0.0 | 84.52 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.96 Comm | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.00149 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21852 -415.03572 -415.03572 109.25134 68.509575 56.065478 203.17898 -415.03572 0 21853 -415.03572 -415.03572 109.25134 68.509575 56.065478 203.17898 -415.03572 0 Loop time of 0.0218551 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.035719348 -415.035719348 -415.035719348 Force two-norm initial, final = 0.274277 0.274277 Force max component initial, final = 0.245299 0.245299 Final line search alpha, max atom move = 1.55512e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018035 | 0.018035 | 0.018035 | 0.0 | 82.52 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 4.94 Comm | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.14 Other | | 0.002021 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21853 -415.04334 -415.04334 152.5436 120.99037 75.017145 261.62327 -415.04334 0 21855 -415.04335 -415.04335 27.588881 1.4944591 -36.78566 118.05784 -415.04335 0 Loop time of 0.023958 on 1 procs for 2 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.043341871 -415.043346029 -415.043346029 Force two-norm initial, final = 0.365616 0.163277 Force max component initial, final = 0.315859 0.142542 Final line search alpha, max atom move = 2.67619e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018943 | 0.018943 | 0.018943 | 0.0 | 79.07 Neigh | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 9.00 Comm | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.002007 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21855 -415.05535 -415.05535 65.76219 64.794763 -6.4043576 138.89616 -415.05535 0 21856 -415.05535 -415.05535 65.76219 64.794763 -6.4043576 138.89616 -415.05535 0 Loop time of 0.0221548 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.055348594 -415.055348594 -415.055348594 Force two-norm initial, final = 0.19813 0.19813 Force max component initial, final = 0.167718 0.167718 Final line search alpha, max atom move = 2.27447e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018338 | 0.018338 | 0.018338 | 0.0 | 82.77 Neigh | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 4.78 Comm | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.00206 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21856 -415.07079 -415.07079 82.796161 103.08834 35.264645 110.0355 -415.07079 0 21857 -415.07079 -415.07079 82.796161 103.08834 35.264645 110.0355 -415.07079 0 Loop time of 0.020118 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.070792282 -415.070792282 -415.070792282 Force two-norm initial, final = 0.202328 0.202328 Force max component initial, final = 0.132869 0.132869 Final line search alpha, max atom move = 2.87102e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016653 | 0.016653 | 0.016653 | 0.0 | 82.78 Neigh | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 5.15 Comm | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001776 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21857 -415.08829 -415.08829 58.912276 75.349588 81.786087 19.601152 -415.08829 0 21858 -415.08829 -415.08829 58.912276 75.349588 81.786087 19.601152 -415.08829 0 Loop time of 0.020241 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088285076 -415.088285076 -415.088285076 Force two-norm initial, final = 0.168221 0.168221 Force max component initial, final = 0.0987574 0.0987574 Final line search alpha, max atom move = 3.86269e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017641 | 0.017641 | 0.017641 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001991 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21858 -415.10635 -415.10635 -15.659649 -38.182752 120.38634 -129.18253 -415.10635 0 21860 -415.10647 -415.10647 62.982358 64.484069 32.509994 91.953009 -415.10647 0 Loop time of 0.0194252 on 1 procs for 2 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106349052 -415.106473923 -415.106473923 Force two-norm initial, final = 0.260443 0.199226 Force max component initial, final = 0.155989 0.111056 Final line search alpha, max atom move = 1.67247e-07 1.85738e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016129 | 0.016129 | 0.016129 | 0.0 | 83.03 Neigh | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 5.41 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001625 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21860 -415.12402 -415.12402 -48.814689 -106.83535 49.818238 -89.426958 -415.12402 0 21869 -415.12715 -415.12715 24.98351 31.892683 32.847144 10.210704 -415.12715 0 Loop time of 0.0232511 on 1 procs for 9 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124017015 -415.127146898 -415.127146898 Force two-norm initial, final = 0.267811 0.0765378 Force max component initial, final = 0.12899 0.039648 Final line search alpha, max atom move = 2.03333e-06 8.06175e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017161 | 0.017161 | 0.017161 | 0.0 | 73.81 Neigh | 0.0036862 | 0.0036862 | 0.0036862 | 0.0 | 15.85 Comm | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001602 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21869 -415.14461 -415.14461 -92.325465 -126.85402 20.079572 -170.20194 -415.14461 0 21878 -415.1459 -415.1459 3.5230839 -1.8163555 -0.0034913094 12.389099 -415.1459 0 Loop time of 0.03213 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144610407 -415.14590267 -415.14590267 Force two-norm initial, final = 0.27786 0.0385395 Force max component initial, final = 0.205469 0.0149565 Final line search alpha, max atom move = 7.62939e-06 1.14109e-07 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021592 | 0.021592 | 0.021592 | 0.0 | 67.20 Neigh | 0.0071177 | 0.0071177 | 0.0071177 | 0.0 | 22.15 Comm | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002242 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21878 -415.16048 -415.16048 -90.066367 -93.830741 -42.401623 -133.96674 -415.16048 0 21885 -415.16123 -415.16123 100.20358 135.09777 22.071725 143.44125 -415.16123 0 Loop time of 0.028887 on 1 procs for 7 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160480851 -415.161226703 -415.161226703 Force two-norm initial, final = 0.215958 0.241751 Force max component initial, final = 0.161702 0.173127 Final line search alpha, max atom move = 1.85133e-07 3.20516e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021501 | 0.021501 | 0.021501 | 0.0 | 74.43 Neigh | 0.0039995 | 0.0039995 | 0.0039995 | 0.0 | 13.85 Comm | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002366 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21885 -415.17002 -415.17002 45.140394 121.23974 -36.381772 50.563213 -415.17002 0 21890 -415.17003 -415.17003 7.0551772 61.81502 -51.996286 11.346798 -415.17003 0 Loop time of 0.024972 on 1 procs for 5 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170018937 -415.170028037 -415.170028037 Force two-norm initial, final = 0.168899 0.105636 Force max component initial, final = 0.1463 0.0745918 Final line search alpha, max atom move = 1.02282e-06 7.62939e-08 Iterations, force evaluations = 5 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021972 | 0.021972 | 0.021972 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.12 Other | | 0.002272 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21890 -415.17042 -415.17042 3.0274974 121.10815 -102.22292 -9.8027361 -415.17042 0 21896 -415.17085 -415.17085 25.808908 42.273614 -0.28803556 35.441146 -415.17085 0 Loop time of 0.0236869 on 1 procs for 6 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170419063 -415.170853312 -415.170853312 Force two-norm initial, final = 0.195885 0.074758 Force max component initial, final = 0.146149 0.0510032 Final line search alpha, max atom move = 1.45644e-06 7.42828e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018494 | 0.018494 | 0.018494 | 0.0 | 78.08 Neigh | 0.0024774 | 0.0024774 | 0.0024774 | 0.0 | 10.46 Comm | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001938 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21896 -415.1617 -415.1617 76.546932 167.84877 -27.500371 89.292393 -415.1617 0 21897 -415.1617 -415.1617 76.546932 167.84877 -27.500371 89.292393 -415.1617 0 Loop time of 0.0148079 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16170037 -415.16170037 -415.16170037 Force two-norm initial, final = 0.236144 0.236144 Force max component initial, final = 0.202546 0.202546 Final line search alpha, max atom move = 1.88337e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013083 | 0.013083 | 0.013083 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001305 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21897 -415.14271 -415.14271 166.59941 318.76121 -30.435455 211.47248 -415.14271 0 21900 -415.14278 -415.14278 55.25246 41.966798 75.185008 48.605575 -415.14278 0 21918 -415.14381 -415.14381 4.3666838 10.048398 -0.29389462 3.3455482 -415.14381 0 Loop time of 0.0491481 on 1 procs for 21 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142708812 -415.143809114 -415.143809114 Force two-norm initial, final = 0.472416 0.0208728 Force max component initial, final = 0.384654 0.0121239 Final line search alpha, max atom move = 1.52588e-05 1.84996e-07 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038134 | 0.038134 | 0.038134 | 0.0 | 77.59 Neigh | 0.0050848 | 0.0050848 | 0.0050848 | 0.0 | 10.35 Comm | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 3.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.12 Other | | 0.004275 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21918 -415.11682 -415.11682 99.591158 123.91474 7.6702081 167.18852 -415.11682 0 21942 -415.11683 -415.11683 48.240209 69.322072 -31.478386 106.87694 -415.11683 0 Loop time of 0.079313 on 1 procs for 24 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.116824733 -415.116828341 -415.116828341 Force two-norm initial, final = 0.26156 0.174117 Force max component initial, final = 0.201796 0.129004 Final line search alpha, max atom move = 0.0193792 0.0025 Iterations, force evaluations = 24 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048502 | 0.048502 | 0.048502 | 0.0 | 61.15 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 27.85 Comm | 0.0031729 | 0.0031729 | 0.0031729 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.08 Other | | 0.005486 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21942 -415.08099 -415.08099 120.08003 98.337704 -27.373124 289.2755 -415.08099 0 21943 -415.08099 -415.08099 120.08003 98.337704 -27.373124 289.2755 -415.08099 0 Loop time of 0.016499 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080989791 -415.080989791 -415.080989791 Force two-norm initial, final = 0.401788 0.401788 Force max component initial, final = 0.349179 0.349179 Final line search alpha, max atom move = 5.46237e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014025 | 0.014025 | 0.014025 | 0.0 | 85.00 Neigh | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 4.16 Comm | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.14 Other | | 0.001287 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21943 -415.03676 -415.03676 162.77718 35.497999 -31.113138 483.94669 -415.03676 0 21962 -415.04353 -415.04353 184.56573 224.46712 226.81428 102.41578 -415.04353 0 Loop time of 0.0522931 on 1 procs for 19 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03676224 -415.04353218 -415.04353218 Force two-norm initial, final = 0.637188 0.406781 Force max component initial, final = 0.584164 0.273901 Final line search alpha, max atom move = 6.90331e-08 1.89083e-08 Iterations, force evaluations = 19 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035837 | 0.035837 | 0.035837 | 0.0 | 68.53 Neigh | 0.010482 | 0.010482 | 0.010482 | 0.0 | 20.04 Comm | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.10 Other | | 0.004002 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21962 -414.99732 -414.99732 223.87496 126.01859 222.55977 323.04652 -414.99732 0 21963 -414.99732 -414.99732 223.87496 126.01859 222.55977 323.04652 -414.99732 0 Loop time of 0.0216491 on 1 procs for 1 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.997317639 -414.997317639 -414.997317639 Force two-norm initial, final = 0.507425 0.507425 Force max component initial, final = 0.389983 0.389983 Final line search alpha, max atom move = 2.44543e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017969 | 0.017969 | 0.017969 | 0.0 | 83.00 Neigh | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 4.99 Comm | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001936 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21963 -414.94714 -414.94714 293.86006 67.506227 223.84825 590.22569 -414.94714 0 21966 -414.94726 -414.94726 99.70599 119.49882 106.36724 73.251906 -414.94726 0 Loop time of 0.019135 on 1 procs for 3 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.947138898 -414.947259192 -414.947259192 Force two-norm initial, final = 0.793677 0.294729 Force max component initial, final = 0.712523 0.144357 Final line search alpha, max atom move = 8.72821e-08 1.25997e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014972 | 0.014972 | 0.014972 | 0.0 | 78.24 Neigh | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 10.77 Comm | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001441 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21966 -414.89741 -414.89741 230.33433 165.79758 121.41003 403.79539 -414.89741 0 22000 -414.91698 -414.91698 -61.592956 -74.679936 -57.950475 -52.148458 -414.91698 0 22026 -414.91758 -414.91758 -15.827012 -13.774654 -24.695632 -9.0107511 -414.91758 0 Loop time of 0.100123 on 1 procs for 60 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.897414173 -414.917579962 -414.917579962 Force two-norm initial, final = 0.639946 0.0460035 Force max component initial, final = 0.487608 0.0298485 Final line search alpha, max atom move = 5.91861e-06 1.76662e-07 Iterations, force evaluations = 60 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063819 | 0.063819 | 0.063819 | 0.0 | 63.74 Neigh | 0.025672 | 0.025672 | 0.025672 | 0.0 | 25.64 Comm | 0.0037644 | 0.0037644 | 0.0037644 | 0.0 | 3.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.07 Other | | 0.006777 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 63 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22026 -414.93254 -414.93254 -67.478837 -8.6036965 -48.109145 -145.72367 -414.93254 0 22033 -414.93285 -414.93285 10.361696 11.008977 -44.637126 64.713236 -414.93285 0 Loop time of 0.0311599 on 1 procs for 7 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.932535874 -414.932845092 -414.932845092 Force two-norm initial, final = 0.193026 0.0995813 Force max component initial, final = 0.176119 0.078224 Final line search alpha, max atom move = 1.0037e-06 7.85132e-08 Iterations, force evaluations = 7 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023339 | 0.023339 | 0.023339 | 0.0 | 74.90 Neigh | 0.0041888 | 0.0041888 | 0.0041888 | 0.0 | 13.44 Comm | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.0026 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22033 -414.90182 -414.90182 185.63821 169.24484 -23.526189 411.19597 -414.90182 0 22043 -414.9031 -414.9031 14.340142 7.3748287 -19.26492 54.910516 -414.9031 0 Loop time of 0.0346811 on 1 procs for 10 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.90181677 -414.903099472 -414.903099472 Force two-norm initial, final = 0.549574 0.091496 Force max component initial, final = 0.496887 0.0663445 Final line search alpha, max atom move = 1.14997e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024531 | 0.024531 | 0.024531 | 0.0 | 70.73 Neigh | 0.0063999 | 0.0063999 | 0.0063999 | 0.0 | 18.45 Comm | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.12 Other | | 0.00255 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22043 -414.87979 -414.87979 182.07725 162.55626 10.306116 373.36939 -414.87979 0 22052 -414.88208 -414.88208 27.596014 15.878897 54.751781 12.157364 -414.88208 0 Loop time of 0.030678 on 1 procs for 9 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.879793537 -414.882084736 -414.882084736 Force two-norm initial, final = 0.504287 0.0991851 Force max component initial, final = 0.451336 0.0662297 Final line search alpha, max atom move = 9.04213e-07 5.98857e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021092 | 0.021092 | 0.021092 | 0.0 | 68.75 Neigh | 0.0063245 | 0.0063245 | 0.0063245 | 0.0 | 20.62 Comm | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.00217 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22052 -414.86628 -414.86628 162.236 131.95215 84.977725 269.77814 -414.86628 0 22053 -414.86628 -414.86628 162.236 131.95215 84.977725 269.77814 -414.86628 0 Loop time of 0.020251 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866279412 -414.866279412 -414.866279412 Force two-norm initial, final = 0.388592 0.388592 Force max component initial, final = 0.326243 0.326243 Final line search alpha, max atom move = 5.84641e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016812 | 0.016812 | 0.016812 | 0.0 | 83.02 Neigh | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 4.60 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001884 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22053 -414.85444 -414.85444 259.03276 207.24715 108.54652 461.3046 -414.85444 0 22081 -414.86155 -414.86155 94.288456 121.70405 95.242882 65.918435 -414.86155 0 Loop time of 0.0516989 on 1 procs for 28 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854439562 -414.861548037 -414.861548037 Force two-norm initial, final = 0.64097 0.215608 Force max component initial, final = 0.557856 0.147263 Final line search alpha, max atom move = 1.75089e-07 2.57841e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032897 | 0.032897 | 0.032897 | 0.0 | 63.63 Neigh | 0.013573 | 0.013573 | 0.013573 | 0.0 | 26.25 Comm | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.00328 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22081 -414.8561 -414.8561 150.27611 168.0561 110.05274 172.7195 -414.8561 0 22083 -414.85611 -414.85611 88.91575 103.18514 50.217345 113.34476 -414.85611 0 Loop time of 0.0230272 on 1 procs for 2 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856104554 -414.856110297 -414.856110297 Force two-norm initial, final = 0.333676 0.216127 Force max component initial, final = 0.208972 0.137142 Final line search alpha, max atom move = 1.39079e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018874 | 0.018874 | 0.018874 | 0.0 | 81.96 Neigh | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 6.21 Comm | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.002003 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22083 -414.85513 -414.85513 104.50645 123.08428 52.809517 137.62556 -414.85513 0 22084 -414.85513 -414.85513 104.50645 123.08428 52.809517 137.62556 -414.85513 0 Loop time of 0.021739 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855126119 -414.855126119 -414.855126119 Force two-norm initial, final = 0.2531 0.2531 Force max component initial, final = 0.166526 0.166526 Final line search alpha, max atom move = 1.14538e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017957 | 0.017957 | 0.017957 | 0.0 | 82.60 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 5.04 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.002017 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22084 -414.8589 -414.8589 79.568695 119.01436 42.343434 77.348296 -414.8589 0 22085 -414.8589 -414.8589 79.568695 119.01436 42.343434 77.348296 -414.8589 0 Loop time of 0.0208061 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858901767 -414.858901767 -414.858901767 Force two-norm initial, final = 0.200168 0.200168 Force max component initial, final = 0.144006 0.144006 Final line search alpha, max atom move = 2.64898e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018158 | 0.018158 | 0.018158 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.002047 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22085 -414.86681 -414.86681 14.292956 85.817752 19.347371 -62.286255 -414.86681 0 22086 -414.86681 -414.86681 14.292956 85.817752 19.347371 -62.286255 -414.86681 0 Loop time of 0.0170178 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866810322 -414.866810322 -414.866810322 Force two-norm initial, final = 0.147172 0.147172 Force max component initial, final = 0.103839 0.103839 Final line search alpha, max atom move = 3.67368e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015033 | 0.015033 | 0.015033 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001445 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22086 -414.87773 -414.87773 -88.898156 17.083959 -13.679458 -270.09897 -414.87773 0 22089 -414.8778 -414.8778 75.376484 128.25591 113.45175 -15.578208 -414.8778 0 Loop time of 0.0215728 on 1 procs for 3 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.877725591 -414.87780273 -414.87780273 Force two-norm initial, final = 0.336285 0.221119 Force max component initial, final = 0.326817 0.155147 Final line search alpha, max atom move = 2.45876e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016926 | 0.016926 | 0.016926 | 0.0 | 78.46 Neigh | 0.0022068 | 0.0022068 | 0.0022068 | 0.0 | 10.23 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001733 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22089 -414.89117 -414.89117 -59.058508 21.407065 74.685158 -273.26775 -414.89117 0 22091 -414.89126 -414.89126 112.23199 138.39301 144.93859 53.36438 -414.89126 0 Loop time of 0.0182531 on 1 procs for 2 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.891174593 -414.891263661 -414.891263661 Force two-norm initial, final = 0.368041 0.283554 Force max component initial, final = 0.330574 0.175271 Final line search alpha, max atom move = 8.74679e-08 1.53306e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015128 | 0.015128 | 0.015128 | 0.0 | 82.88 Neigh | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 5.98 Comm | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001455 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22091 -414.90755 -414.90755 -45.07735 -3.0530648 105.8669 -238.04588 -414.90755 0 22100 -414.91344 -414.91344 -32.3057 -112.88299 -50.052511 66.018401 -414.91344 0 22108 -414.91442 -414.91442 32.045569 35.277714 34.014476 26.844516 -414.91442 0 Loop time of 0.046273 on 1 procs for 17 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.907552432 -414.914415259 -414.914415259 Force two-norm initial, final = 0.380535 0.0911509 Force max component initial, final = 0.287894 0.0426483 Final line search alpha, max atom move = 1.09111e-06 4.65338e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031351 | 0.031351 | 0.031351 | 0.0 | 67.75 Neigh | 0.0099418 | 0.0099418 | 0.0099418 | 0.0 | 21.49 Comm | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003241 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22108 -414.93929 -414.93929 -140.28392 -122.81078 3.3570378 -301.39801 -414.93929 0 22118 -414.94202 -414.94202 58.108106 61.328858 65.529899 47.465561 -414.94202 0 Loop time of 0.0402739 on 1 procs for 10 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.939286126 -414.942022121 -414.942022121 Force two-norm initial, final = 0.422115 0.145954 Force max component initial, final = 0.364372 0.0791794 Final line search alpha, max atom move = 4.81779e-07 3.8147e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03003 | 0.03003 | 0.03003 | 0.0 | 74.57 Neigh | 0.0055006 | 0.0055006 | 0.0055006 | 0.0 | 13.66 Comm | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.003315 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22118 -414.97341 -414.97341 -90.819337 -46.644579 48.027541 -273.84097 -414.97341 0 22132 -414.97806 -414.97806 -50.235365 -65.639104 -27.572584 -57.494406 -414.97806 0 Loop time of 0.0447199 on 1 procs for 14 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.973410922 -414.978055962 -414.978055962 Force two-norm initial, final = 0.368588 0.137257 Force max component initial, final = 0.330923 0.0792935 Final line search alpha, max atom move = 5.89799e-07 4.67672e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03183 | 0.03183 | 0.03183 | 0.0 | 71.18 Neigh | 0.0077641 | 0.0077641 | 0.0077641 | 0.0 | 17.36 Comm | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003538 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22132 -415.01456 -415.01456 -148.87674 -68.307327 -32.367294 -345.95559 -415.01456 0 22141 -415.01665 -415.01665 54.617478 47.067884 45.744183 71.040366 -415.01665 0 Loop time of 0.0342882 on 1 procs for 9 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.014562968 -415.016654553 -415.016654553 Force two-norm initial, final = 0.439226 0.144531 Force max component initial, final = 0.417962 0.0858462 Final line search alpha, max atom move = 3.15334e-07 2.70702e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024662 | 0.024662 | 0.024662 | 0.0 | 71.93 Neigh | 0.0058455 | 0.0058455 | 0.0058455 | 0.0 | 17.05 Comm | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002602 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22141 -415.05063 -415.05063 -15.793592 89.190935 43.075681 -179.64739 -415.05063 0 22144 -415.05081 -415.05081 31.847695 27.167816 26.818238 41.557031 -415.05081 0 Loop time of 0.024102 on 1 procs for 3 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.050633445 -415.050814611 -415.050814611 Force two-norm initial, final = 0.27599 0.139586 Force max component initial, final = 0.216961 0.0502027 Final line search alpha, max atom move = 3.79929e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019583 | 0.019583 | 0.019583 | 0.0 | 81.25 Neigh | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 7.43 Comm | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001945 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22144 -415.07791 -415.07791 -45.10721 29.959412 17.942293 -183.22333 -415.07791 0 22179 -415.08929 -415.08929 3.6337458 -25.500764 -9.0362063 45.438208 -415.08929 0 Loop time of 0.0746732 on 1 procs for 35 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.077909109 -415.08929151 -415.08929151 Force two-norm initial, final = 0.289622 0.088521 Force max component initial, final = 0.221263 0.0548966 Final line search alpha, max atom move = 1.38978e-06 7.62939e-08 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048351 | 0.048351 | 0.048351 | 0.0 | 64.75 Neigh | 0.018482 | 0.018482 | 0.018482 | 0.0 | 24.75 Comm | 0.0027153 | 0.0027153 | 0.0027153 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.005065 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22179 -415.11405 -415.11405 -112.89932 -106.95278 -23.280884 -208.4643 -415.11405 0 22186 -415.11512 -415.11512 98.956742 110.21461 41.995866 144.65975 -415.11512 0 Loop time of 0.0308058 on 1 procs for 7 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114048459 -415.115118666 -415.115118666 Force two-norm initial, final = 0.301688 0.233122 Force max component initial, final = 0.251659 0.174646 Final line search alpha, max atom move = 1.88534e-07 3.29266e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023823 | 0.023823 | 0.023823 | 0.0 | 77.33 Neigh | 0.0036042 | 0.0036042 | 0.0036042 | 0.0 | 11.70 Comm | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002421 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22186 -415.13257 -415.13257 -31.664429 -38.053598 30.629388 -87.569077 -415.13257 0 22200 -415.13575 -415.13575 69.351525 75.999152 72.329614 59.725809 -415.13575 0 22202 -415.13576 -415.13576 49.055109 44.135643 45.351563 57.67812 -415.13576 0 Loop time of 0.0476038 on 1 procs for 16 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132565722 -415.135762272 -415.135762272 Force two-norm initial, final = 0.159655 0.140951 Force max component initial, final = 0.10568 0.0696142 Final line search alpha, max atom move = 5.47977e-07 3.8147e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030279 | 0.030279 | 0.030279 | 0.0 | 63.61 Neigh | 0.012419 | 0.012419 | 0.012419 | 0.0 | 26.09 Comm | 0.001775 | 0.001775 | 0.001775 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003078 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22202 -415.14678 -415.14678 -64.157801 -112.1933 58.114439 -138.39454 -415.14678 0 22204 -415.14686 -415.14686 76.60867 53.354274 136.61759 39.854142 -415.14686 0 Loop time of 0.0187159 on 1 procs for 2 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146780734 -415.146856296 -415.146856296 Force two-norm initial, final = 0.251387 0.213554 Force max component initial, final = 0.166977 0.164792 Final line search alpha, max atom move = 1.83579e-07 3.02523e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015927 | 0.015927 | 0.015927 | 0.0 | 85.10 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 4.04 Comm | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001509 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22204 -415.14875 -415.14875 17.80994 -56.495515 182.31068 -72.385346 -415.14875 0 22217 -415.15082 -415.15082 72.081028 82.164456 77.123658 56.954971 -415.15082 0 Loop time of 0.0323789 on 1 procs for 13 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148746011 -415.150817134 -415.150817134 Force two-norm initial, final = 0.274043 0.166024 Force max component initial, final = 0.219921 0.0991177 Final line search alpha, max atom move = 3.45835e-07 3.42784e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023102 | 0.023102 | 0.023102 | 0.0 | 71.35 Neigh | 0.0059295 | 0.0059295 | 0.0059295 | 0.0 | 18.31 Comm | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002227 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22217 -415.14397 -415.14397 71.500126 32.786049 151.54808 30.166247 -415.14397 0 22226 -415.14401 -415.14401 26.291776 60.385766 -40.790504 59.280066 -415.14401 0 Loop time of 0.0332322 on 1 procs for 9 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143974149 -415.144010621 -415.144010621 Force two-norm initial, final = 0.201897 0.131085 Force max component initial, final = 0.182789 0.0728466 Final line search alpha, max atom move = 5.11996e-07 3.72972e-08 Iterations, force evaluations = 9 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029326 | 0.029326 | 0.029326 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002948 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22226 -415.12914 -415.12914 72.228373 64.170896 36.762017 115.75221 -415.12914 0 22269 -415.12914 -415.12914 70.526809 62.503634 35.227406 113.84939 -415.12914 0 Loop time of 0.135782 on 1 procs for 43 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.12914131 -415.129141606 -415.129141606 Force two-norm initial, final = 0.182554 0.179505 Force max component initial, final = 0.139621 0.137326 Final line search alpha, max atom move = 0.0182048 0.0025 Iterations, force evaluations = 43 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083547 | 0.083547 | 0.083547 | 0.0 | 61.53 Neigh | 0.037225 | 0.037225 | 0.037225 | 0.0 | 27.42 Comm | 0.0054548 | 0.0054548 | 0.0054548 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.08 Other | | 0.009442 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22269 -415.10795 -415.10795 154.05115 122.38145 93.138632 246.63338 -415.10795 0 22279 -415.10926 -415.10926 23.171349 19.070244 43.672508 6.7712957 -415.10926 0 Loop time of 0.0311122 on 1 procs for 10 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.107945144 -415.109260874 -415.109260874 Force two-norm initial, final = 0.370396 0.081675 Force max component initial, final = 0.297492 0.0526937 Final line search alpha, max atom move = 1.44787e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022923 | 0.022923 | 0.022923 | 0.0 | 73.68 Neigh | 0.0049057 | 0.0049057 | 0.0049057 | 0.0 | 15.77 Comm | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.11 Other | | 0.002212 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22279 -415.08562 -415.08562 138.57309 145.50266 66.740508 203.4761 -415.08562 0 22281 -415.08564 -415.08564 87.148869 93.27548 20.483608 147.68752 -415.08564 0 Loop time of 0.0239139 on 1 procs for 2 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.085622708 -415.085635187 -415.085635187 Force two-norm initial, final = 0.323684 0.228566 Force max component initial, final = 0.245487 0.178187 Final line search alpha, max atom move = 2.14084e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018955 | 0.018955 | 0.018955 | 0.0 | 79.26 Neigh | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 8.92 Comm | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002031 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22281 -415.06108 -415.06108 209.88334 238.65317 9.622731 381.37412 -415.06108 0 22291 -415.06385 -415.06385 53.723878 51.401284 45.091966 64.678384 -415.06385 0 Loop time of 0.032871 on 1 procs for 10 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.061077196 -415.063846235 -415.063846235 Force two-norm initial, final = 0.564614 0.13517 Force max component initial, final = 0.460148 0.0780277 Final line search alpha, max atom move = 3.82011e-07 2.98075e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024311 | 0.024311 | 0.024311 | 0.0 | 73.96 Neigh | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 14.86 Comm | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002546 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22291 -415.04292 -415.04292 146.7144 154.78882 2.7062711 282.64811 -415.04292 0 22300 -415.04454 -415.04454 18.689713 26.577643 -27.577427 57.068924 -415.04454 0 22301 -415.04454 -415.04454 18.689713 26.577643 -27.577427 57.068924 -415.04454 0 Loop time of 0.0334821 on 1 procs for 10 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.042921777 -415.044542656 -415.044542656 Force two-norm initial, final = 0.399283 0.107995 Force max component initial, final = 0.341134 0.0688718 Final line search alpha, max atom move = 5.53883e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023275 | 0.023275 | 0.023275 | 0.0 | 69.52 Neigh | 0.0066462 | 0.0066462 | 0.0066462 | 0.0 | 19.85 Comm | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 3.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002349 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22301 -415.02741 -415.02741 66.966145 54.726386 -86.088305 232.26035 -415.02741 0 22302 -415.02741 -415.02741 66.966145 54.726386 -86.088305 232.26035 -415.02741 0 Loop time of 0.019733 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.027407996 -415.027407996 -415.027407996 Force two-norm initial, final = 0.317268 0.317268 Force max component initial, final = 0.280396 0.280396 Final line search alpha, max atom move = 6.80235e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016603 | 0.016603 | 0.016603 | 0.0 | 84.14 Neigh | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 5.52 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001476 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22302 -415.01395 -415.01395 84.924557 25.480926 -141.85145 371.14419 -415.01395 0 22308 -415.01403 -415.01403 1.2601456 -3.5279782 -20.290646 27.599061 -415.01403 0 Loop time of 0.035562 on 1 procs for 6 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.013952777 -415.014032081 -415.014032081 Force two-norm initial, final = 0.49142 0.109971 Force max component initial, final = 0.448063 0.0333047 Final line search alpha, max atom move = 5.72697e-07 1.90735e-08 Iterations, force evaluations = 6 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026492 | 0.026492 | 0.026492 | 0.0 | 74.50 Neigh | 0.0050912 | 0.0050912 | 0.0050912 | 0.0 | 14.32 Comm | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.00277 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22308 -415.00558 -415.00558 11.553046 -44.843944 -60.023544 139.52662 -415.00558 0 22309 -415.00558 -415.00558 11.553046 -44.843944 -60.023544 139.52662 -415.00558 0 Loop time of 0.0150819 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.005579974 -415.005579974 -415.005579974 Force two-norm initial, final = 0.223655 0.223655 Force max component initial, final = 0.168465 0.168465 Final line search alpha, max atom move = 2.26438e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012746 | 0.012746 | 0.012746 | 0.0 | 84.51 Neigh | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 4.65 Comm | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001173 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22309 -415.0027 -415.0027 33.085885 -61.24744 -76.745086 237.25018 -415.0027 0 22310 -415.0027 -415.0027 33.085885 -61.24744 -76.745086 237.25018 -415.0027 0 Loop time of 0.018641 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.002701894 -415.002701894 -415.002701894 Force two-norm initial, final = 0.334706 0.334706 Force max component initial, final = 0.286457 0.286457 Final line search alpha, max atom move = 6.65841e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015781 | 0.015781 | 0.015781 | 0.0 | 84.66 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 3.94 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001577 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22310 -415.00559 -415.00559 73.036107 -35.485666 -67.403361 321.99735 -415.00559 0 22313 -415.00564 -415.00564 66.706312 50.034598 43.680102 106.40424 -415.00564 0 Loop time of 0.021632 on 1 procs for 3 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.005590123 -415.005637056 -415.005637056 Force two-norm initial, final = 0.421275 0.201238 Force max component initial, final = 0.388781 0.128423 Final line search alpha, max atom move = 2.18234e-07 2.80263e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01697 | 0.01697 | 0.01697 | 0.0 | 78.45 Neigh | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 9.88 Comm | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.00179 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22313 -415.01423 -415.01423 120.37208 113.82409 78.08119 169.21095 -415.01423 0 22314 -415.01423 -415.01423 120.37208 113.82409 78.08119 169.21095 -415.01423 0 Loop time of 0.0178919 on 1 procs for 1 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.014231823 -415.014231823 -415.014231823 Force two-norm initial, final = 0.296711 0.296711 Force max component initial, final = 0.204311 0.204311 Final line search alpha, max atom move = 9.33549e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014791 | 0.014791 | 0.014791 | 0.0 | 82.67 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 5.94 Comm | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001459 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22314 -415.02797 -415.02797 174.989 192.28872 134.58154 198.09674 -415.02797 0 22316 -415.02799 -415.02799 85.197745 99.707262 48.261608 107.62436 -415.02799 0 Loop time of 0.0219271 on 1 procs for 2 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.027971984 -415.027987207 -415.027987207 Force two-norm initial, final = 0.393884 0.228959 Force max component initial, final = 0.239189 0.129959 Final line search alpha, max atom move = 1.46765e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017954 | 0.017954 | 0.017954 | 0.0 | 81.88 Neigh | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 6.66 Comm | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001798 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22316 -415.04589 -415.04589 116.68484 150.18163 118.0109 81.861994 -415.04589 0 22317 -415.04589 -415.04589 116.68484 150.18163 118.0109 81.861994 -415.04589 0 Loop time of 0.0193989 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045894552 -415.045894552 -415.045894552 Force two-norm initial, final = 0.277501 0.277501 Force max component initial, final = 0.181357 0.181357 Final line search alpha, max atom move = 1.05171e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017056 | 0.017056 | 0.017056 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001787 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22317 -415.06646 -415.06646 100.10332 127.57283 186.14048 -13.403345 -415.06646 0 22318 -415.06646 -415.06646 100.10332 127.57283 186.14048 -13.403345 -415.06646 0 Loop time of 0.0187409 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.06645558 -415.06645558 -415.06645558 Force two-norm initial, final = 0.289472 0.289472 Force max component initial, final = 0.22478 0.22478 Final line search alpha, max atom move = 8.48541e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016561 | 0.016561 | 0.016561 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001637 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22318 -415.08804 -415.08804 27.061269 17.890991 237.0396 -173.74678 -415.08804 0 22321 -415.08824 -415.08824 5.9912644 4.447282 -18.417096 31.943607 -415.08824 0 Loop time of 0.0221949 on 1 procs for 3 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.0880439 -415.088243449 -415.088243449 Force two-norm initial, final = 0.367348 0.101733 Force max component initial, final = 0.286245 0.0385915 Final line search alpha, max atom move = 8.53361e-07 3.29325e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018239 | 0.018239 | 0.018239 | 0.0 | 82.17 Neigh | 0.001416 | 0.001416 | 0.001416 | 0.0 | 6.38 Comm | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001804 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22321 -415.10957 -415.10957 -105.30809 -154.14685 2.2836076 -164.06103 -415.10957 0 22332 -415.11125 -415.11125 66.295452 104.82959 57.340123 36.716638 -415.11125 0 Loop time of 0.0260561 on 1 procs for 11 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.109571265 -415.111246292 -415.111246292 Force two-norm initial, final = 0.301238 0.155587 Force max component initial, final = 0.19812 0.126595 Final line search alpha, max atom move = 3.01331e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019815 | 0.019815 | 0.019815 | 0.0 | 76.05 Neigh | 0.0035567 | 0.0035567 | 0.0035567 | 0.0 | 13.65 Comm | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001808 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22332 -415.13168 -415.13168 -50.136305 -33.013965 42.252581 -159.64753 -415.13168 0 22348 -415.13244 -415.13244 4.976797 -33.058386 13.421173 34.567604 -415.13244 0 Loop time of 0.0405779 on 1 procs for 16 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131682536 -415.132442516 -415.132442516 Force two-norm initial, final = 0.219888 0.0622492 Force max component initial, final = 0.192741 0.04174 Final line search alpha, max atom move = 1.82784e-06 7.62939e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028789 | 0.028789 | 0.028789 | 0.0 | 70.95 Neigh | 0.0070922 | 0.0070922 | 0.0070922 | 0.0 | 17.48 Comm | 0.001411 | 0.001411 | 0.001411 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003248 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22348 -415.14959 -415.14959 -93.220238 -111.86156 -35.440026 -132.35913 -415.14959 0 22360 -415.15001 -415.15001 52.425299 58.199458 48.612895 50.463543 -415.15001 0 Loop time of 0.0281801 on 1 procs for 12 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149592917 -415.150005569 -415.150005569 Force two-norm initial, final = 0.220531 0.111164 Force max component initial, final = 0.15978 0.0702511 Final line search alpha, max atom move = 7.71902e-07 5.4227e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021837 | 0.021837 | 0.021837 | 0.0 | 77.49 Neigh | 0.0031357 | 0.0031357 | 0.0031357 | 0.0 | 11.13 Comm | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.13 Other | | 0.002268 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22360 -415.16104 -415.16104 -20.10772 31.371674 -19.018467 -72.676366 -415.16104 0 22372 -415.16143 -415.16143 22.819242 4.4269851 -47.847583 111.87832 -415.16143 0 Loop time of 0.0456131 on 1 procs for 12 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.16104437 -415.161429276 -415.161429276 Force two-norm initial, final = 0.110049 0.148861 Force max component initial, final = 0.0877148 0.135055 Final line search alpha, max atom move = 3.60606e-07 4.87017e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030755 | 0.030755 | 0.030755 | 0.0 | 67.43 Neigh | 0.0096097 | 0.0096097 | 0.0096097 | 0.0 | 21.07 Comm | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003543 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22372 -415.16453 -415.16453 -10.588421 29.774766 -110.89509 49.355058 -415.16453 0 22373 -415.16453 -415.16453 -10.588421 29.774766 -110.89509 49.355058 -415.16453 0 Loop time of 0.0211618 on 1 procs for 1 steps with 116 atoms 113.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.164527954 -415.164527954 -415.164527954 Force two-norm initial, final = 0.15355 0.15355 Force max component initial, final = 0.133832 0.133832 Final line search alpha, max atom move = 2.85036e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018531 | 0.018531 | 0.018531 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002014 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22373 -415.15847 -415.15847 9.7036299 113.57757 -147.27162 62.804942 -415.15847 0 22378 -415.15851 -415.15851 49.344785 90.314096 10.127213 47.593048 -415.15851 0 Loop time of 0.020771 on 1 procs for 5 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158465042 -415.15850593 -415.15850593 Force two-norm initial, final = 0.238635 0.1265 Force max component initial, final = 0.177733 0.108977 Final line search alpha, max atom move = 3.82912e-07 4.17286e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018423 | 0.018423 | 0.018423 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001776 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22378 -415.14311 -415.14311 116.51785 210.94581 3.7379888 134.86975 -415.14311 0 22379 -415.14311 -415.14311 116.51785 210.94581 3.7379888 134.86975 -415.14311 0 Loop time of 0.0186629 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1431115 -415.1431115 -415.1431115 Force two-norm initial, final = 0.306913 0.306913 Force max component initial, final = 0.254564 0.254564 Final line search alpha, max atom move = 7.4926e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016605 | 0.016605 | 0.016605 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001516 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22379 -415.11859 -415.11859 199.39528 312.40051 13.663035 272.12229 -415.11859 0 22389 -415.11973 -415.11973 -1.3557948 3.5540051 -17.04525 9.42386 -415.11973 0 Loop time of 0.0320022 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.118594554 -415.119729355 -415.119729355 Force two-norm initial, final = 0.513486 0.0410827 Force max component initial, final = 0.376997 0.02058 Final line search alpha, max atom move = 3.70719e-06 7.62939e-08 Iterations, force evaluations = 10 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024626 | 0.024626 | 0.024626 | 0.0 | 76.95 Neigh | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 11.75 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002573 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22389 -415.08796 -415.08796 65.752662 34.432296 -7.4889202 170.31461 -415.08796 0 22390 -415.08796 -415.08796 65.752662 34.432296 -7.4889202 170.31461 -415.08796 0 Loop time of 0.0184369 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.087964172 -415.087964172 -415.087964172 Force two-norm initial, final = 0.227215 0.227215 Force max component initial, final = 0.205592 0.205592 Final line search alpha, max atom move = 1.85547e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015489 | 0.015489 | 0.015489 | 0.0 | 84.01 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.05 Comm | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001632 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22390 -415.04807 -415.04807 106.82145 -18.365326 -6.8336474 345.66331 -415.04807 0 22391 -415.04807 -415.04807 106.82145 -18.365326 -6.8336474 345.66331 -415.04807 0 Loop time of 0.0219359 on 1 procs for 1 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.048073331 -415.048073331 -415.048073331 Force two-norm initial, final = 0.450437 0.450437 Force max component initial, final = 0.41726 0.41726 Final line search alpha, max atom move = 4.57112e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018576 | 0.018576 | 0.018576 | 0.0 | 84.68 Neigh | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 3.11 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.002035 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22391 -415.00112 -415.00112 139.94614 -112.85922 -14.245953 546.9436 -415.00112 0 22400 -415.00747 -415.00747 -35.440963 -75.676525 -54.714862 24.068499 -415.00747 0 22402 -415.00753 -415.00753 86.341515 75.381664 81.448439 102.19444 -415.00753 0 Loop time of 0.0363851 on 1 procs for 11 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.001115325 -415.007533169 -415.007533169 Force two-norm initial, final = 0.723475 0.216817 Force max component initial, final = 0.660232 0.123293 Final line search alpha, max atom move = 1.23155e-07 1.51841e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02571 | 0.02571 | 0.02571 | 0.0 | 70.66 Neigh | 0.0067513 | 0.0067513 | 0.0067513 | 0.0 | 18.56 Comm | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 3.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002617 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22402 -414.96198 -414.96198 156.65196 44.109447 75.33033 350.51609 -414.96198 0 22403 -414.96198 -414.96198 156.65196 44.109447 75.33033 350.51609 -414.96198 0 Loop time of 0.016721 on 1 procs for 1 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.961978498 -414.961978498 -414.961978498 Force two-norm initial, final = 0.454923 0.454923 Force max component initial, final = 0.423214 0.423214 Final line search alpha, max atom move = 4.50681e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014071 | 0.014071 | 0.014071 | 0.0 | 84.15 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.19 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.13 Other | | 0.001447 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22403 -414.91647 -414.91647 282.11544 112.34079 77.210285 656.79523 -414.91647 0 22405 -414.91649 -414.91649 190.449 32.379583 -0.0122067 538.97961 -414.91649 0 Loop time of 0.0266409 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.916466111 -414.916490464 -414.916490464 Force two-norm initial, final = 0.838754 0.687522 Force max component initial, final = 0.793017 0.650784 Final line search alpha, max atom move = 1.46542e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021576 | 0.021576 | 0.021576 | 0.0 | 80.99 Neigh | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 6.97 Comm | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.12 Other | | 0.002358 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22405 -414.93794 -414.93794 149.81069 47.814695 25.40805 376.20933 -414.93794 0 22406 -414.93794 -414.93794 149.81069 47.814695 25.40805 376.20933 -414.93794 0 Loop time of 0.0177269 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.937941424 -414.937941424 -414.937941424 Force two-norm initial, final = 0.491074 0.491074 Force max component initial, final = 0.454294 0.454294 Final line search alpha, max atom move = 4.19849e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014543 | 0.014543 | 0.014543 | 0.0 | 82.04 Neigh | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 6.40 Comm | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001459 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22406 -414.89859 -414.89859 301.19055 190.05804 18.121177 695.39244 -414.89859 0 22491 -414.91961 -414.91961 34.416213 -51.780167 2.6090219 152.41978 -414.91961 0 Loop time of 0.153802 on 1 procs for 85 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.898591246 -414.919613924 -414.919613924 Force two-norm initial, final = 0.914528 0.195972 Force max component initial, final = 0.839725 0.183974 Final line search alpha, max atom move = 2.44478e-07 4.49777e-08 Iterations, force evaluations = 85 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089733 | 0.089733 | 0.089733 | 0.0 | 58.34 Neigh | 0.048209 | 0.048209 | 0.048209 | 0.0 | 31.34 Comm | 0.0061002 | 0.0061002 | 0.0061002 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.07 Other | | 0.00965 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 104 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22491 -414.89676 -414.89676 177.20503 85.8995 7.8408051 437.87479 -414.89676 0 22500 -414.89774 -414.89774 32.884016 1.5854625 -1.8233476 98.889932 -414.89774 0 22501 -414.89774 -414.89774 32.884016 1.5854625 -1.8233476 98.889932 -414.89774 0 Loop time of 0.034966 on 1 procs for 10 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896757007 -414.897744885 -414.897744885 Force two-norm initial, final = 0.547136 0.132783 Force max component initial, final = 0.529252 0.119505 Final line search alpha, max atom move = 6.38418e-07 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024045 | 0.024045 | 0.024045 | 0.0 | 68.77 Neigh | 0.0070419 | 0.0070419 | 0.0070419 | 0.0 | 20.14 Comm | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 3.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002605 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22501 -414.88052 -414.88052 143.92349 96.472561 7.3407923 327.95711 -414.88052 0 22504 -414.88057 -414.88057 11.9173 15.631827 37.182272 -17.062198 -414.88057 0 Loop time of 0.0253639 on 1 procs for 3 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.880515353 -414.880566899 -414.880566899 Force two-norm initial, final = 0.420996 0.0961429 Force max component initial, final = 0.39652 0.0449757 Final line search alpha, max atom move = 9.20289e-07 4.13907e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019907 | 0.019907 | 0.019907 | 0.0 | 78.48 Neigh | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 9.99 Comm | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.002093 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22504 -414.86741 -414.86741 86.847015 68.673537 44.861262 147.00625 -414.86741 0 22505 -414.86741 -414.86741 86.847015 68.673537 44.861262 147.00625 -414.86741 0 Loop time of 0.0192549 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867409481 -414.867409481 -414.867409481 Force two-norm initial, final = 0.237654 0.237654 Force max component initial, final = 0.177777 0.177777 Final line search alpha, max atom move = 2.14577e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016367 | 0.016367 | 0.016367 | 0.0 | 85.00 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.00 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001558 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22505 -414.85962 -414.85962 126.91196 93.023604 48.844798 238.86747 -414.85962 0 22506 -414.85962 -414.85962 126.91196 93.023604 48.844798 238.86747 -414.85962 0 Loop time of 0.016515 on 1 procs for 1 steps with 116 atoms 121.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859617415 -414.859617415 -414.859617415 Force two-norm initial, final = 0.349155 0.349155 Force max component initial, final = 0.288867 0.288867 Final line search alpha, max atom move = 6.60287e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014026 | 0.014026 | 0.014026 | 0.0 | 84.93 Neigh | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 4.09 Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001322 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22506 -414.85849 -414.85849 137.63709 106.79888 48.036289 258.07609 -414.85849 0 22507 -414.85849 -414.85849 137.63709 106.79888 48.036289 258.07609 -414.85849 0 Loop time of 0.015269 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858488999 -414.858488999 -414.858488999 Force two-norm initial, final = 0.376557 0.376557 Force max component initial, final = 0.312096 0.312096 Final line search alpha, max atom move = 6.11142e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012882 | 0.012882 | 0.012882 | 0.0 | 84.37 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 4.64 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001213 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22507 -414.86438 -414.86438 121.43076 115.18876 42.036832 207.06668 -414.86438 0 22508 -414.86438 -414.86438 121.43076 115.18876 42.036832 207.06668 -414.86438 0 Loop time of 0.015414 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864381321 -414.864381321 -414.864381321 Force two-norm initial, final = 0.323997 0.323997 Force max component initial, final = 0.250409 0.250409 Final line search alpha, max atom move = 7.61692e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012992 | 0.012992 | 0.012992 | 0.0 | 84.29 Neigh | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 5.11 Comm | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001181 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22508 -414.87632 -414.87632 73.965516 106.71772 31.503443 83.675385 -414.87632 0 22522 -414.87843 -414.87843 4.3231346 -10.248256 32.793531 -9.5758711 -414.87843 0 Loop time of 0.0364709 on 1 procs for 14 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.876323584 -414.878427934 -414.878427934 Force two-norm initial, final = 0.200569 0.0905257 Force max component initial, final = 0.129056 0.0396699 Final line search alpha, max atom move = 1.06816e-06 4.2374e-08 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027604 | 0.027604 | 0.027604 | 0.0 | 75.69 Neigh | 0.0048265 | 0.0048265 | 0.0048265 | 0.0 | 13.23 Comm | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002771 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22522 -414.8928 -414.8928 -83.709297 -61.959653 15.282476 -204.45071 -414.8928 0 22549 -414.89435 -414.89435 25.653405 35.474755 0.17944999 41.306009 -414.89435 0 Loop time of 0.055443 on 1 procs for 27 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.892804735 -414.894349616 -414.894349616 Force two-norm initial, final = 0.281538 0.0748164 Force max component initial, final = 0.247307 0.0499693 Final line search alpha, max atom move = 1.75737e-06 8.78147e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036285 | 0.036285 | 0.036285 | 0.0 | 65.44 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 23.77 Comm | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.003845 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22549 -414.9118 -414.9118 -93.753711 -59.140869 -16.549262 -205.571 -414.9118 0 22556 -414.91274 -414.91274 32.321816 -75.721683 26.999838 145.68729 -414.91274 0 Loop time of 0.0242929 on 1 procs for 7 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.911803148 -414.912742935 -414.912742935 Force two-norm initial, final = 0.27643 0.20461 Force max component initial, final = 0.24861 0.176234 Final line search alpha, max atom move = 2.23136e-07 3.93241e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018445 | 0.018445 | 0.018445 | 0.0 | 75.93 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 13.24 Comm | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001777 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22556 -414.934 -414.934 -113.44972 -212.59968 14.332034 -142.08152 -414.934 0 22566 -414.93555 -414.93555 37.316587 49.123801 14.760273 48.065687 -414.93555 0 Loop time of 0.0286732 on 1 procs for 10 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.933998521 -414.9355451 -414.9355451 Force two-norm initial, final = 0.326442 0.0975984 Force max component initial, final = 0.257044 0.0593936 Final line search alpha, max atom move = 1.14378e-06 6.79333e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02217 | 0.02217 | 0.02217 | 0.0 | 77.32 Neigh | 0.0033259 | 0.0033259 | 0.0033259 | 0.0 | 11.60 Comm | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.002201 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22566 -414.96157 -414.96157 -118.59865 -103.07383 8.2768592 -260.99897 -414.96157 0 22585 -414.96517 -414.96517 49.770156 11.759006 105.3814 32.170062 -414.96517 0 Loop time of 0.050406 on 1 procs for 19 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.961567089 -414.965173696 -414.965173696 Force two-norm initial, final = 0.361821 0.14127 Force max component initial, final = 0.31547 0.127321 Final line search alpha, max atom move = 5.99225e-07 7.62939e-08 Iterations, force evaluations = 19 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039672 | 0.039672 | 0.039672 | 0.0 | 78.71 Neigh | 0.0047991 | 0.0047991 | 0.0047991 | 0.0 | 9.52 Comm | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.004283 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22585 -414.99673 -414.99673 -84.707052 -90.159583 105.77282 -269.7344 -414.99673 0 22595 -414.99905 -414.99905 11.956456 -6.9280818 0.83644078 41.96101 -414.99905 0 Loop time of 0.033149 on 1 procs for 10 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.996730241 -414.999045775 -414.999045775 Force two-norm initial, final = 0.390146 0.0957704 Force max component initial, final = 0.325906 0.0507126 Final line search alpha, max atom move = 7.52219e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023598 | 0.023598 | 0.023598 | 0.0 | 71.19 Neigh | 0.0060074 | 0.0060074 | 0.0060074 | 0.0 | 18.12 Comm | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002373 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22595 -415.03259 -415.03259 -80.804233 -19.931609 2.4206421 -224.90173 -415.03259 0 22600 -415.03484 -415.03484 -611.74174 -450.12616 -475.74774 -909.35131 -415.03484 0 22624 -415.03754 -415.03754 23.501282 18.217653 3.0216522 49.264541 -415.03754 0 Loop time of 0.075274 on 1 procs for 29 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032588206 -415.037541484 -415.037541484 Force two-norm initial, final = 0.296708 0.0789837 Force max component initial, final = 0.271673 0.0595261 Final line search alpha, max atom move = 1.19522e-06 7.11469e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044451 | 0.044451 | 0.044451 | 0.0 | 59.05 Neigh | 0.022762 | 0.022762 | 0.022762 | 0.0 | 30.24 Comm | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 3.94 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.07 Other | | 0.005019 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22624 -415.06961 -415.06961 -48.371873 48.766925 -2.0095421 -191.873 -415.06961 0 22638 -415.07137 -415.07137 59.080058 -4.9905419 102.81896 79.411751 -415.07137 0 Loop time of 0.041466 on 1 procs for 14 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.069605125 -415.071371832 -415.071371832 Force two-norm initial, final = 0.260844 0.169838 Force max component initial, final = 0.231708 0.124149 Final line search alpha, max atom move = 3.07268e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030429 | 0.030429 | 0.030429 | 0.0 | 73.38 Neigh | 0.0063303 | 0.0063303 | 0.0063303 | 0.0 | 15.27 Comm | 0.001399 | 0.001399 | 0.001399 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003268 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22638 -415.09779 -415.09779 -27.66234 -18.538542 86.463605 -150.91208 -415.09779 0 22646 -415.0993 -415.0993 53.112306 55.049455 70.378905 33.908558 -415.0993 0 Loop time of 0.0305598 on 1 procs for 8 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09779272 -415.099298319 -415.099298319 Force two-norm initial, final = 0.242498 0.136601 Force max component initial, final = 0.182205 0.084949 Final line search alpha, max atom move = 3.86038e-07 3.27935e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023662 | 0.023662 | 0.023662 | 0.0 | 77.43 Neigh | 0.0034456 | 0.0034456 | 0.0034456 | 0.0 | 11.28 Comm | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002423 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22646 -415.11915 -415.11915 -57.099055 -32.678962 47.504881 -186.12308 -415.11915 0 22700 -415.12554 -415.12554 -44.067095 -69.969723 -114.66958 52.438015 -415.12554 0 22702 -415.12555 -415.12555 34.2808 21.685965 -3.7588383 84.915273 -415.12555 0 Loop time of 0.086416 on 1 procs for 56 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119148917 -415.125554746 -415.125554746 Force two-norm initial, final = 0.258672 0.111958 Force max component initial, final = 0.224682 0.102547 Final line search alpha, max atom move = 6.7213e-07 6.89247e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055093 | 0.055093 | 0.055093 | 0.0 | 63.75 Neigh | 0.022688 | 0.022688 | 0.022688 | 0.0 | 26.25 Comm | 0.0032284 | 0.0032284 | 0.0032284 | 0.0 | 3.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.08 Other | | 0.005325 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 53 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22702 -415.14045 -415.14045 -85.747384 -110.51064 -15.809827 -130.92168 -415.14045 0 22723 -415.14196 -415.14196 15.320658 1.2452629 30.201129 14.515582 -415.14196 0 Loop time of 0.0380039 on 1 procs for 21 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140453619 -415.14195767 -415.14195767 Force two-norm initial, final = 0.220317 0.0574176 Force max component initial, final = 0.157995 0.0364368 Final line search alpha, max atom move = 1.90735e-06 6.94976e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031606 | 0.031606 | 0.031606 | 0.0 | 83.17 Neigh | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 5.78 Comm | 0.001106 | 0.001106 | 0.001106 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.12 Other | | 0.00305 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22723 -415.14919 -415.14919 -70.57136 -114.13091 50.335218 -147.91839 -415.14919 0 22768 -415.15097 -415.15097 40.407499 -54.632983 106.25879 69.596687 -415.15097 0 Loop time of 0.0869439 on 1 procs for 45 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149189484 -415.150971991 -415.150971991 Force two-norm initial, final = 0.238379 0.172503 Force max component initial, final = 0.178466 0.128167 Final line search alpha, max atom move = 2.99536e-07 3.83906e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059676 | 0.059676 | 0.059676 | 0.0 | 68.64 Neigh | 0.017727 | 0.017727 | 0.017727 | 0.0 | 20.39 Comm | 0.0029969 | 0.0029969 | 0.0029969 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.09 Other | | 0.006467 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22768 -415.14891 -415.14891 9.9554432 -120.29763 163.95925 -13.795286 -415.14891 0 22771 -415.14901 -415.14901 8.670235 20.621161 -6.5754265 11.964971 -415.14901 0 Loop time of 0.0215271 on 1 procs for 3 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148910342 -415.149009313 -415.149009313 Force two-norm initial, final = 0.250327 0.0550637 Force max component initial, final = 0.197779 0.0248815 Final line search alpha, max atom move = 3.00873e-06 7.48618e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019056 | 0.019056 | 0.019056 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.00188 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22771 -415.13769 -415.13769 28.897348 -0.47014547 74.108339 13.053852 -415.13769 0 22785 -415.13784 -415.13784 13.467992 46.791454 -9.6641856 3.2767088 -415.13784 0 Loop time of 0.0447359 on 1 procs for 14 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137689796 -415.137839891 -415.137839891 Force two-norm initial, final = 0.103519 0.0618858 Force max component initial, final = 0.0893945 0.0564504 Final line search alpha, max atom move = 2.78795e-06 1.57381e-07 Iterations, force evaluations = 14 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03748 | 0.03748 | 0.03748 | 0.0 | 83.78 Neigh | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 4.45 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.11 Other | | 0.003926 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22785 -415.11848 -415.11848 67.110689 53.093193 69.430132 78.808743 -415.11848 0 22786 -415.11848 -415.11848 67.110689 53.093193 69.430132 78.808743 -415.11848 0 Loop time of 0.021826 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.118482296 -415.118482296 -415.118482296 Force two-norm initial, final = 0.150457 0.150457 Force max component initial, final = 0.0950661 0.0950661 Final line search alpha, max atom move = 4.01268e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018033 | 0.018033 | 0.018033 | 0.0 | 82.62 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 4.97 Comm | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.002027 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22786 -415.0926 -415.0926 149.29795 96.80361 125.63014 225.4601 -415.0926 0 22787 -415.0926 -415.0926 149.29795 96.80361 125.63014 225.4601 -415.0926 0 Loop time of 0.0193639 on 1 procs for 1 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092601184 -415.092601184 -415.092601184 Force two-norm initial, final = 0.353142 0.353142 Force max component initial, final = 0.27197 0.27197 Final line search alpha, max atom move = 7.01308e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016034 | 0.016034 | 0.016034 | 0.0 | 82.80 Neigh | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 5.45 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001675 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22787 -415.06267 -415.06267 261.08476 196.50274 148.19351 438.55802 -415.06267 0 22800 -415.06691 -415.06691 82.451747 10.223045 85.996009 151.13619 -415.06691 0 Loop time of 0.0316491 on 1 procs for 13 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062667457 -415.066908485 -415.066908485 Force two-norm initial, final = 0.640432 0.214971 Force max component initial, final = 0.529028 0.182309 Final line search alpha, max atom move = 2.09243e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022608 | 0.022608 | 0.022608 | 0.0 | 71.43 Neigh | 0.0059216 | 0.0059216 | 0.0059216 | 0.0 | 18.71 Comm | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002026 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22800 -415.03934 -415.03934 200.48708 145.66978 66.102201 389.68926 -415.03934 0 22801 -415.03934 -415.03934 200.48708 145.66978 66.102201 389.68926 -415.03934 0 Loop time of 0.0222771 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.039339604 -415.039339604 -415.039339604 Force two-norm initial, final = 0.522693 0.522693 Force max component initial, final = 0.470245 0.470245 Final line search alpha, max atom move = 4.05607e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018886 | 0.018886 | 0.018886 | 0.0 | 84.78 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.41 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.00196 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22801 -415.01329 -415.01329 289.34358 234.50558 12.873744 620.65141 -415.01329 0 22810 -415.01709 -415.01709 87.568 47.37413 -27.151811 242.48168 -415.01709 0 Loop time of 0.0335751 on 1 procs for 9 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.013290927 -415.017088686 -415.017088686 Force two-norm initial, final = 0.823802 0.325478 Force max component initial, final = 0.748952 0.292573 Final line search alpha, max atom move = 6.28161e-08 1.83783e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022634 | 0.022634 | 0.022634 | 0.0 | 67.41 Neigh | 0.007268 | 0.007268 | 0.007268 | 0.0 | 21.65 Comm | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.00245 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22810 -414.99683 -414.99683 128.19749 65.266222 -103.87167 423.19792 -414.99683 0 22814 -414.99695 -414.99695 47.94524 40.296475 20.532199 83.007046 -414.99695 0 Loop time of 0.0255899 on 1 procs for 4 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.996831808 -414.996946599 -414.996946599 Force two-norm initial, final = 0.545976 0.167994 Force max component initial, final = 0.510899 0.100166 Final line search alpha, max atom move = 3.80839e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020437 | 0.020437 | 0.020437 | 0.0 | 79.86 Neigh | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 8.74 Comm | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.002091 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22814 -414.981 -414.981 55.710046 -0.53366639 -57.946368 225.61017 -414.981 0 22815 -414.981 -414.981 55.710046 -0.53366639 -57.946368 225.61017 -414.981 0 Loop time of 0.0156882 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.98100111 -414.98100111 -414.98100111 Force two-norm initial, final = 0.311668 0.311668 Force max component initial, final = 0.272399 0.272399 Final line search alpha, max atom move = 7.00205e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013143 | 0.013143 | 0.013143 | 0.0 | 83.78 Neigh | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 5.95 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001146 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22815 -414.9706 -414.9706 57.263263 -52.505377 -118.62837 342.92354 -414.9706 0 22836 -414.97721 -414.97721 43.48642 -119.4675 150.60842 99.318343 -414.97721 0 Loop time of 0.0513439 on 1 procs for 21 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.970600622 -414.977209917 -414.977209917 Force two-norm initial, final = 0.46642 0.280949 Force max component initial, final = 0.414041 0.181991 Final line search alpha, max atom move = 1.04804e-07 1.90735e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036249 | 0.036249 | 0.036249 | 0.0 | 70.60 Neigh | 0.0093 | 0.0093 | 0.0093 | 0.0 | 18.11 Comm | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003956 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 19 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22836 -414.97411 -414.97411 50.289009 -139.34858 121.2143 169.00131 -414.97411 0 22837 -414.97411 -414.97411 50.289009 -139.34858 121.2143 169.00131 -414.97411 0 Loop time of 0.0168262 on 1 procs for 1 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.974109276 -414.974109276 -414.974109276 Force two-norm initial, final = 0.320402 0.320402 Force max component initial, final = 0.204088 0.204088 Final line search alpha, max atom move = 9.34571e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013849 | 0.013849 | 0.013849 | 0.0 | 82.31 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 6.55 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001332 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22837 -414.97766 -414.97766 84.327916 -110.94795 133.44125 230.49044 -414.97766 0 22838 -414.97766 -414.97766 84.327916 -110.94795 133.44125 230.49044 -414.97766 0 Loop time of 0.018136 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.977658749 -414.977658749 -414.977658749 Force two-norm initial, final = 0.364853 0.364853 Force max component initial, final = 0.278343 0.278343 Final line search alpha, max atom move = 6.85251e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015146 | 0.015146 | 0.015146 | 0.0 | 83.52 Neigh | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 4.92 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.00155 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22838 -414.98766 -414.98766 140.14385 -39.968284 184.46169 275.93815 -414.98766 0 22839 -414.98766 -414.98766 140.14385 -39.968284 184.46169 275.93815 -414.98766 0 Loop time of 0.0161271 on 1 procs for 1 steps with 116 atoms 124.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.987659614 -414.987659614 -414.987659614 Force two-norm initial, final = 0.418028 0.418028 Force max component initial, final = 0.333226 0.333226 Final line search alpha, max atom move = 5.72388e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013595 | 0.013595 | 0.013595 | 0.0 | 84.30 Neigh | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 4.41 Comm | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001288 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22839 -415.00328 -415.00328 198.3336 42.775177 263.78083 288.44481 -415.00328 0 22840 -415.00328 -415.00328 198.3336 42.775177 263.78083 288.44481 -415.00328 0 Loop time of 0.02266 on 1 procs for 1 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.003276294 -415.003276294 -415.003276294 Force two-norm initial, final = 0.485953 0.485953 Force max component initial, final = 0.34833 0.34833 Final line search alpha, max atom move = 2.73785e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018908 | 0.018908 | 0.018908 | 0.0 | 83.44 Neigh | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 3.97 Comm | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002109 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22840 -415.02303 -415.02303 229.02703 89.522663 354.94518 242.61324 -415.02303 0 22841 -415.02303 -415.02303 229.02703 89.522663 354.94518 242.61324 -415.02303 0 Loop time of 0.017658 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.023028409 -415.023028409 -415.023028409 Force two-norm initial, final = 0.538112 0.538112 Force max component initial, final = 0.428636 0.428636 Final line search alpha, max atom move = 2.2249e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015577 | 0.015577 | 0.015577 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.15 Other | | 0.001541 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22841 -415.04509 -415.04509 206.70541 57.635348 437.4055 125.0754 -415.04509 0 22850 -415.0458 -415.0458 28.706213 6.6557667 60.278808 19.184063 -415.0458 0 Loop time of 0.0240109 on 1 procs for 9 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.045089121 -415.045797812 -415.045797812 Force two-norm initial, final = 0.56036 0.0931409 Force max component initial, final = 0.528216 0.0727773 Final line search alpha, max atom move = 9.84796e-07 7.16708e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020437 | 0.020437 | 0.020437 | 0.0 | 85.12 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.01 Comm | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002086 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22850 -415.06875 -415.06875 -49.962232 -108.03715 118.28744 -160.13698 -415.06875 0 22861 -415.06947 -415.06947 24.622255 27.152586 13.446814 33.267365 -415.06947 0 Loop time of 0.0315132 on 1 procs for 11 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.068745245 -415.06946644 -415.06946644 Force two-norm initial, final = 0.286879 0.0681367 Force max component initial, final = 0.193426 0.040188 Final line search alpha, max atom move = 1.74743e-06 7.02257e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022516 | 0.022516 | 0.022516 | 0.0 | 71.45 Neigh | 0.0054681 | 0.0054681 | 0.0054681 | 0.0 | 17.35 Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002384 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22861 -415.09292 -415.09292 -89.417856 -124.06696 36.462117 -180.64873 -415.09292 0 22871 -415.09371 -415.09371 25.288611 23.404689 14.653735 37.80741 -415.09371 0 Loop time of 0.030838 on 1 procs for 10 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09292398 -415.093705498 -415.093705498 Force two-norm initial, final = 0.281394 0.0710064 Force max component initial, final = 0.218173 0.0456637 Final line search alpha, max atom move = 1.40227e-06 6.4033e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023127 | 0.023127 | 0.023127 | 0.0 | 74.99 Neigh | 0.0042892 | 0.0042892 | 0.0042892 | 0.0 | 13.91 Comm | 0.001018 | 0.001018 | 0.001018 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002378 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22871 -415.11597 -415.11597 -89.783693 -98.548776 0.39813392 -171.20044 -415.11597 0 22878 -415.11743 -415.11743 10.864078 84.142329 -86.92755 35.377454 -415.11743 0 Loop time of 0.024909 on 1 procs for 7 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.115973 -415.117434756 -415.117434756 Force two-norm initial, final = 0.261444 0.159434 Force max component initial, final = 0.206726 0.104918 Final line search alpha, max atom move = 3.36265e-07 3.52802e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019962 | 0.019962 | 0.019962 | 0.0 | 80.14 Neigh | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 8.65 Comm | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002015 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22878 -415.1369 -415.1369 -88.455282 19.165338 -136.09029 -148.44089 -415.1369 0 22888 -415.1379 -415.1379 14.502143 3.1088278 16.457095 23.940505 -415.1379 0 Loop time of 0.033144 on 1 procs for 10 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136900362 -415.137897393 -415.137897393 Force two-norm initial, final = 0.254591 0.0461094 Force max component initial, final = 0.179213 0.0289034 Final line search alpha, max atom move = 4.77485e-06 1.38009e-07 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024903 | 0.024903 | 0.024903 | 0.0 | 75.14 Neigh | 0.0042582 | 0.0042582 | 0.0042582 | 0.0 | 12.85 Comm | 0.001122 | 0.001122 | 0.001122 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002833 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22888 -415.15156 -415.15156 -70.062759 -29.708103 -54.211914 -126.26826 -415.15156 0 22894 -415.15225 -415.15225 87.626184 -101.66251 76.600788 287.94027 -415.15225 0 Loop time of 0.0229518 on 1 procs for 6 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151559162 -415.152250696 -415.152250696 Force two-norm initial, final = 0.178974 0.381831 Force max component initial, final = 0.152419 0.347684 Final line search alpha, max atom move = 6.01661e-08 2.09188e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017635 | 0.017635 | 0.017635 | 0.0 | 76.84 Neigh | 0.0028601 | 0.0028601 | 0.0028601 | 0.0 | 12.46 Comm | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001705 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22894 -415.15831 -415.15831 29.508544 -106.57746 8.4143244 186.68876 -415.15831 0 22895 -415.15831 -415.15831 29.508544 -106.57746 8.4143244 186.68876 -415.15831 0 Loop time of 0.0181291 on 1 procs for 1 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158313024 -415.158313024 -415.158313024 Force two-norm initial, final = 0.263573 0.263573 Force max component initial, final = 0.225299 0.225299 Final line search alpha, max atom move = 1.69317e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015371 | 0.015371 | 0.015371 | 0.0 | 84.79 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 3.84 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001523 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22895 -415.15548 -415.15548 20.813374 -63.808696 -32.285873 158.53469 -415.15548 0 22896 -415.15548 -415.15548 20.813374 -63.808696 -32.285873 158.53469 -415.15548 0 Loop time of 0.0169182 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15548351 -415.15548351 -415.15548351 Force two-norm initial, final = 0.21525 0.21525 Force max component initial, final = 0.191322 0.191322 Final line search alpha, max atom move = 1.99386e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014332 | 0.014332 | 0.014332 | 0.0 | 84.72 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 4.15 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001382 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22896 -415.14358 -415.14358 64.032333 23.480382 -38.589528 207.20615 -415.14358 0 22898 -415.14358 -415.14358 29.242902 -5.8862702 -60.096701 153.71168 -415.14358 0 Loop time of 0.0217781 on 1 procs for 2 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143576433 -415.143580904 -415.143580904 Force two-norm initial, final = 0.260356 0.20493 Force max component initial, final = 0.25006 0.185501 Final line search alpha, max atom move = 2.05643e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017168 | 0.017168 | 0.017168 | 0.0 | 78.83 Neigh | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 9.90 Comm | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001764 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22898 -415.1228 -415.1228 99.602917 80.714798 -43.462111 261.55606 -415.1228 0 22899 -415.1228 -415.1228 99.602917 80.714798 -43.462111 261.55606 -415.1228 0 Loop time of 0.0152991 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122801757 -415.122801757 -415.122801757 Force two-norm initial, final = 0.344877 0.344877 Force max component initial, final = 0.315665 0.315665 Final line search alpha, max atom move = 6.04232e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013014 | 0.013014 | 0.013014 | 0.0 | 85.06 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.73 Comm | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001124 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22899 -415.0935 -415.0935 164.04167 112.51543 -23.175121 402.7847 -415.0935 0 22900 -415.0935 -415.0935 164.04167 112.51543 -23.175121 402.7847 -415.0935 0 Loop time of 0.0198951 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093496197 -415.093496197 -415.093496197 Force two-norm initial, final = 0.526949 0.526949 Force max component initial, final = 0.48611 0.48611 Final line search alpha, max atom move = 3.9237e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016875 | 0.016875 | 0.016875 | 0.0 | 84.82 Neigh | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 3.71 Comm | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001623 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22900 -415.05612 -415.05612 207.75651 71.158644 -11.770356 563.88124 -415.05612 0 22901 -415.05612 -415.05612 207.75651 71.158644 -11.770356 563.88124 -415.05612 0 Loop time of 0.021776 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.056116207 -415.056116207 -415.056116207 Force two-norm initial, final = 0.722782 0.722782 Force max component initial, final = 0.680533 0.680533 Final line search alpha, max atom move = 1.40136e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018571 | 0.018571 | 0.018571 | 0.0 | 85.28 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 3.10 Comm | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001877 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22901 -415.01162 -415.01162 245.61168 -6.8421067 -12.14751 755.82466 -415.01162 0 22905 -415.01185 -415.01185 206.33014 242.54844 241.5077 134.93427 -415.01185 0 Loop time of 0.025604 on 1 procs for 4 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.01161901 -415.01185316 -415.01185316 Force two-norm initial, final = 0.96639 0.541936 Force max component initial, final = 0.912184 0.292905 Final line search alpha, max atom move = 2.1761e-08 6.3739e-09 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01902 | 0.01902 | 0.01902 | 0.0 | 74.29 Neigh | 0.003655 | 0.003655 | 0.003655 | 0.0 | 14.27 Comm | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.001986 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22905 -414.96291 -414.96291 273.09882 205.30319 233.03019 380.96309 -414.96291 0 22925 -414.9792 -414.9792 15.367849 32.168349 18.365495 -4.430298 -414.9792 0 Loop time of 0.0432911 on 1 procs for 20 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.962905029 -414.979197811 -414.979197811 Force two-norm initial, final = 0.725922 0.0663581 Force max component initial, final = 0.459817 0.0388483 Final line search alpha, max atom move = 2.45306e-06 9.52972e-08 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02854 | 0.02854 | 0.02854 | 0.0 | 65.93 Neigh | 0.010181 | 0.010181 | 0.010181 | 0.0 | 23.52 Comm | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.002897 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22925 -414.93849 -414.93849 140.0461 121.83894 9.1021846 289.19716 -414.93849 0 22948 -414.94295 -414.94295 62.784664 40.682245 23.713263 123.95848 -414.94295 0 Loop time of 0.0623629 on 1 procs for 23 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.938491599 -414.94294904 -414.94294904 Force two-norm initial, final = 0.401322 0.168489 Force max component initial, final = 0.349254 0.149679 Final line search alpha, max atom move = 2.19022e-07 3.27829e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038493 | 0.038493 | 0.038493 | 0.0 | 61.72 Neigh | 0.017157 | 0.017157 | 0.017157 | 0.0 | 27.51 Comm | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.07 Other | | 0.004289 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22948 -414.96265 -414.96265 26.212214 52.208607 52.118624 -25.690588 -414.96265 0 22964 -414.96317 -414.96317 7.815582 5.290326 1.0967566 17.059664 -414.96317 0 Loop time of 0.051054 on 1 procs for 16 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.962645799 -414.963167297 -414.963167297 Force two-norm initial, final = 0.105193 0.0388924 Force max component initial, final = 0.0630691 0.0206108 Final line search alpha, max atom move = 4.59074e-06 9.46188e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033818 | 0.033818 | 0.033818 | 0.0 | 66.24 Neigh | 0.011494 | 0.011494 | 0.011494 | 0.0 | 22.51 Comm | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003785 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22964 -414.93175 -414.93175 145.56877 150.82181 -22.103651 307.98815 -414.93175 0 22965 -414.93175 -414.93175 145.56877 150.82181 -22.103651 307.98815 -414.93175 0 Loop time of 0.017185 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.931754332 -414.931754332 -414.931754332 Force two-norm initial, final = 0.430451 0.430451 Force max component initial, final = 0.372055 0.372055 Final line search alpha, max atom move = 5.12653e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01462 | 0.01462 | 0.01462 | 0.0 | 85.08 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.21 Comm | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001335 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22965 -414.90384 -414.90384 263.51738 268.32218 -50.985032 573.21498 -414.90384 0 22992 -414.91075 -414.91075 22.45101 75.410229 42.872918 -50.930116 -414.91075 0 Loop time of 0.061887 on 1 procs for 27 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903843402 -414.910745983 -414.910745983 Force two-norm initial, final = 0.793006 0.134646 Force max component initial, final = 0.692453 0.0911508 Final line search alpha, max atom move = 3.9963e-07 3.64266e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040498 | 0.040498 | 0.040498 | 0.0 | 65.44 Neigh | 0.014588 | 0.014588 | 0.014588 | 0.0 | 23.57 Comm | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.00452 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22992 -414.89084 -414.89084 103.76545 141.81891 19.817957 149.65949 -414.89084 0 22994 -414.89085 -414.89085 62.582983 96.06397 -14.634677 106.31966 -414.89085 0 Loop time of 0.0203829 on 1 procs for 2 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.890842927 -414.890852238 -414.890852238 Force two-norm initial, final = 0.271054 0.202782 Force max component initial, final = 0.180902 0.128519 Final line search alpha, max atom move = 2.9682e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016254 | 0.016254 | 0.016254 | 0.0 | 79.74 Neigh | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 9.11 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001642 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22994 -414.87551 -414.87551 109.00116 117.33459 -34.690838 244.35972 -414.87551 0 22995 -414.87551 -414.87551 109.00116 117.33459 -34.690838 244.35972 -414.87551 0 Loop time of 0.0236599 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875512413 -414.875512413 -414.875512413 Force two-norm initial, final = 0.360038 0.360038 Force max component initial, final = 0.295389 0.295389 Final line search alpha, max atom move = 6.45708e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019742 | 0.019742 | 0.019742 | 0.0 | 83.44 Neigh | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 4.75 Comm | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.002099 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22995 -414.8667 -414.8667 130.34091 119.45438 -48.152158 319.7205 -414.8667 0 23000 -414.86719 -414.86719 156.99051 165.38402 -240.64689 546.23441 -414.86719 0 23038 -414.87527 -414.87527 45.476077 40.053382 61.203958 35.170893 -414.87527 0 Loop time of 0.083879 on 1 procs for 43 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866696313 -414.875266202 -414.875266202 Force two-norm initial, final = 0.448092 0.116624 Force max component initial, final = 0.386487 0.0740427 Final line search alpha, max atom move = 5.56613e-07 4.12131e-08 Iterations, force evaluations = 43 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055717 | 0.055717 | 0.055717 | 0.0 | 66.43 Neigh | 0.018777 | 0.018777 | 0.018777 | 0.0 | 22.39 Comm | 0.0031157 | 0.0031157 | 0.0031157 | 0.0 | 3.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.08 Other | | 0.006175 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23038 -414.87476 -414.87476 51.073935 51.511219 59.275234 42.435352 -414.87476 0 23040 -414.87476 -414.87476 22.071102 21.962002 27.945586 16.305717 -414.87476 0 Loop time of 0.020565 on 1 procs for 2 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874761929 -414.874764415 -414.874764415 Force two-norm initial, final = 0.124678 0.0782229 Force max component initial, final = 0.0716863 0.0337976 Final line search alpha, max atom move = 1.12869e-06 3.8147e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018134 | 0.018134 | 0.018134 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001851 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23040 -414.88145 -414.88145 6.8670905 33.292655 27.791087 -40.482471 -414.88145 0 23047 -414.88175 -414.88175 -0.90148972 5.0917359 20.551873 -28.348078 -414.88175 0 Loop time of 0.0352731 on 1 procs for 7 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881445713 -414.881752013 -414.881752013 Force two-norm initial, final = 0.0953872 0.0588361 Force max component initial, final = 0.0489605 0.034286 Final line search alpha, max atom move = 2.22522e-06 7.62939e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023668 | 0.023668 | 0.023668 | 0.0 | 67.10 Neigh | 0.0075974 | 0.0075974 | 0.0075974 | 0.0 | 21.54 Comm | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002709 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23047 -414.89446 -414.89446 -39.993392 4.4719273 23.095484 -147.54759 -414.89446 0 23049 -414.89448 -414.89448 53.998636 75.670782 81.207186 5.1179384 -414.89448 0 Loop time of 0.0213351 on 1 procs for 2 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.894458666 -414.894476706 -414.894476706 Force two-norm initial, final = 0.186507 0.142134 Force max component initial, final = 0.178448 0.0981984 Final line search alpha, max atom move = 3.43698e-07 3.37506e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018037 | 0.018037 | 0.018037 | 0.0 | 84.54 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 3.46 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001901 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23049 -414.91113 -414.91113 -13.853015 42.586664 87.570486 -171.7162 -414.91113 0 23051 -414.91117 -414.91117 26.884703 31.911618 23.984534 24.757955 -414.91117 0 Loop time of 0.0220768 on 1 procs for 2 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.911128873 -414.911166901 -414.911166901 Force two-norm initial, final = 0.253953 0.103386 Force max component initial, final = 0.20765 0.0385835 Final line search alpha, max atom move = 9.06764e-07 3.49861e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018235 | 0.018235 | 0.018235 | 0.0 | 82.60 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 5.01 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.00198 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23051 -414.92998 -414.92998 -70.954462 -47.197632 33.815284 -199.48104 -414.92998 0 23075 -414.9337 -414.9337 18.543722 18.39038 -33.256535 70.49732 -414.9337 0 Loop time of 0.0439792 on 1 procs for 24 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92997752 -414.933699123 -414.933699123 Force two-norm initial, final = 0.292665 0.103002 Force max component initial, final = 0.241207 0.0852606 Final line search alpha, max atom move = 8.94833e-07 7.62939e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029723 | 0.029723 | 0.029723 | 0.0 | 67.58 Neigh | 0.0098989 | 0.0098989 | 0.0098989 | 0.0 | 22.51 Comm | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002697 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23075 -414.95714 -414.95714 -106.9483 -108.69433 -16.760621 -195.38995 -414.95714 0 23091 -414.95877 -414.95877 66.710302 61.16393 -3.9683356 142.93531 -414.95877 0 Loop time of 0.0414679 on 1 procs for 16 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.957141337 -414.958767342 -414.958767342 Force two-norm initial, final = 0.288589 0.193475 Force max component initial, final = 0.236188 0.172803 Final line search alpha, max atom move = 2.20754e-07 3.8147e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028033 | 0.028033 | 0.028033 | 0.0 | 67.60 Neigh | 0.0090697 | 0.0090697 | 0.0090697 | 0.0 | 21.87 Comm | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.11 Other | | 0.002835 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23091 -414.98622 -414.98622 -73.094807 -84.745444 11.764591 -146.30357 -414.98622 0 23100 -414.98797 -414.98797 -418.85498 -482.31076 -362.60277 -411.65141 -414.98797 0 23109 -414.98851 -414.98851 15.977885 -2.6499652 24.407946 26.175675 -414.98851 0 Loop time of 0.038717 on 1 procs for 18 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.986220226 -414.988511536 -414.988511536 Force two-norm initial, final = 0.239505 0.056802 Force max component initial, final = 0.176793 0.0316321 Final line search alpha, max atom move = 2.8025e-06 8.86487e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028405 | 0.028405 | 0.028405 | 0.0 | 73.37 Neigh | 0.0059915 | 0.0059915 | 0.0059915 | 0.0 | 15.47 Comm | 0.001374 | 0.001374 | 0.001374 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002893 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23109 -415.01983 -415.01983 -108.16164 -101.52087 34.835201 -257.79926 -415.01983 0 23121 -415.02199 -415.02199 59.712506 -9.1162252 100.73503 87.518717 -415.02199 0 Loop time of 0.0332499 on 1 procs for 12 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.019829814 -415.021988412 -415.021988412 Force two-norm initial, final = 0.352912 0.171043 Force max component initial, final = 0.311454 0.12165 Final line search alpha, max atom move = 2.97352e-07 3.61729e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024321 | 0.024321 | 0.024321 | 0.0 | 73.15 Neigh | 0.0052657 | 0.0052657 | 0.0052657 | 0.0 | 15.84 Comm | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002514 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23121 -415.05372 -415.05372 -31.087466 -28.377575 100.63355 -165.51838 -415.05372 0 23123 -415.05389 -415.05389 86.478747 84.385844 96.374756 78.67564 -415.05389 0 Loop time of 0.0158329 on 1 procs for 2 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.053723718 -415.053889241 -415.053889241 Force two-norm initial, final = 0.267529 0.220271 Force max component initial, final = 0.199904 0.116356 Final line search alpha, max atom move = 2.04638e-07 2.38109e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013529 | 0.013529 | 0.013529 | 0.0 | 85.45 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.43 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001148 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23123 -415.08056 -415.08056 12.077324 91.097207 82.774863 -137.6401 -415.08056 0 23137 -415.08704 -415.08704 72.163459 -57.246045 44.345506 229.39091 -415.08704 0 Loop time of 0.0359371 on 1 procs for 14 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.080563083 -415.087035672 -415.087035672 Force two-norm initial, final = 0.295045 0.294244 Force max component initial, final = 0.166207 0.27714 Final line search alpha, max atom move = 1.32976e-07 3.68529e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024249 | 0.024249 | 0.024249 | 0.0 | 67.48 Neigh | 0.0079925 | 0.0079925 | 0.0079925 | 0.0 | 22.24 Comm | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002403 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23137 -415.11035 -415.11035 -20.887068 -86.712617 14.530314 9.5210994 -415.11035 0 23140 -415.11037 -415.11037 63.951726 59.954787 67.748871 64.151519 -415.11037 0 Loop time of 0.032501 on 1 procs for 3 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110346833 -415.110372215 -415.110372215 Force two-norm initial, final = 0.14135 0.162534 Force max component initial, final = 0.104685 0.0817795 Final line search alpha, max atom move = 4.66461e-07 3.8147e-08 Iterations, force evaluations = 3 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027662 | 0.027662 | 0.027662 | 0.0 | 85.11 Neigh | 0.001451 | 0.001451 | 0.001451 | 0.0 | 4.46 Comm | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002451 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23140 -415.12576 -415.12576 -40.196962 -27.231035 35.305787 -128.66564 -415.12576 0 23200 -415.13269 -415.13269 -31.471446 -42.40551 -24.555082 -27.453746 -415.13269 0 23205 -415.1336 -415.1336 -27.070293 -99.241542 -81.013336 99.043999 -415.1336 0 Loop time of 0.125183 on 1 procs for 65 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125764236 -415.133600034 -415.133600034 Force two-norm initial, final = 0.22042 0.197749 Force max component initial, final = 0.155316 0.11973 Final line search alpha, max atom move = 1.62749e-07 1.9486e-08 Iterations, force evaluations = 65 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084466 | 0.084466 | 0.084466 | 0.0 | 67.47 Neigh | 0.027144 | 0.027144 | 0.027144 | 0.0 | 21.68 Comm | 0.0044796 | 0.0044796 | 0.0044796 | 0.0 | 3.58 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.09 Other | | 0.008969 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23205 -415.14461 -415.14461 -128.45719 -204.28475 -95.23757 -85.849247 -415.14461 0 23236 -415.14523 -415.14523 15.230095 7.5609674 20.728522 17.400794 -415.14523 0 Loop time of 0.050739 on 1 procs for 31 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14460795 -415.14523007 -415.14523007 Force two-norm initial, final = 0.296296 0.0384638 Force max component initial, final = 0.246538 0.0250108 Final line search alpha, max atom move = 5.0421e-06 1.26107e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041942 | 0.041942 | 0.041942 | 0.0 | 82.66 Neigh | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 5.77 Comm | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.11 Other | | 0.004345 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23236 -415.14745 -415.14745 -38.474656 -62.588514 43.513645 -96.3491 -415.14745 0 23240 -415.14752 -415.14752 -4.3953576 -0.71728233 -19.204577 6.7357869 -415.14752 0 Loop time of 0.024209 on 1 procs for 4 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.147454119 -415.147515519 -415.147515519 Force two-norm initial, final = 0.150458 0.0355031 Force max component initial, final = 0.116251 0.0231664 Final line search alpha, max atom move = 7.11674e-06 1.64869e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020025 | 0.020025 | 0.020025 | 0.0 | 82.72 Neigh | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 6.21 Comm | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001938 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23240 -415.1404 -415.1404 -2.0021457 -23.718315 39.952213 -22.240335 -415.1404 0 23242 -415.1404 -415.1404 2.7061103 -5.9017781 18.642201 -4.6220924 -415.1404 0 Loop time of 0.0189059 on 1 procs for 2 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140397304 -415.140400469 -415.140400469 Force two-norm initial, final = 0.0666851 0.0342162 Force max component initial, final = 0.0482023 0.0224906 Final line search alpha, max atom move = 6.78453e-06 1.52588e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016639 | 0.016639 | 0.016639 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.00174 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23242 -415.12458 -415.12458 43.098166 -5.8543405 95.546653 39.602187 -415.12458 0 23243 -415.12458 -415.12458 43.098166 -5.8543405 95.546653 39.602187 -415.12458 0 Loop time of 0.0196741 on 1 procs for 1 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.124582221 -415.124582221 -415.124582221 Force two-norm initial, final = 0.134571 0.134571 Force max component initial, final = 0.115276 0.115276 Final line search alpha, max atom move = 6.61837e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017202 | 0.017202 | 0.017202 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001898 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23243 -415.10103 -415.10103 102.07002 -2.2364412 165.67307 142.77343 -415.10103 0 23245 -415.10103 -415.10103 71.674864 -25.514061 130.54172 109.99693 -415.10103 0 Loop time of 0.022737 on 1 procs for 2 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101031063 -415.101031492 -415.101031492 Force two-norm initial, final = 0.284772 0.234153 Force max component initial, final = 0.199883 0.1575 Final line search alpha, max atom move = 1.21101e-07 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018009 | 0.018009 | 0.018009 | 0.0 | 79.21 Neigh | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 9.43 Comm | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001833 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23245 -415.07129 -415.07129 152.11295 5.0764044 177.0922 274.17024 -415.07129 0 23246 -415.07129 -415.07129 152.11295 5.0764044 177.0922 274.17024 -415.07129 0 Loop time of 0.023289 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.071291412 -415.071291412 -415.071291412 Force two-norm initial, final = 0.434802 0.434802 Force max component initial, final = 0.330797 0.330797 Final line search alpha, max atom move = 5.76592e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019317 | 0.019317 | 0.019317 | 0.0 | 82.94 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 4.69 Comm | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.002132 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23246 -415.03788 -415.03788 261.24271 93.436523 191.40123 498.89038 -415.03788 0 23255 -415.04411 -415.04411 43.130978 25.332248 46.899383 57.161303 -415.04411 0 Loop time of 0.042618 on 1 procs for 9 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.037875799 -415.044108211 -415.044108211 Force two-norm initial, final = 0.710527 0.139751 Force max component initial, final = 0.601931 0.0689565 Final line search alpha, max atom move = 4.12847e-07 2.84685e-08 Iterations, force evaluations = 9 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030175 | 0.030175 | 0.030175 | 0.0 | 70.80 Neigh | 0.0076549 | 0.0076549 | 0.0076549 | 0.0 | 17.96 Comm | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003297 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23255 -415.01479 -415.01479 158.07469 158.84868 18.452371 296.92302 -415.01479 0 23256 -415.01479 -415.01479 158.07469 158.84868 18.452371 296.92302 -415.01479 0 Loop time of 0.0190511 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.014793949 -415.014793949 -415.014793949 Force two-norm initial, final = 0.427081 0.427081 Force max component initial, final = 0.3584 0.3584 Final line search alpha, max atom move = 5.32184e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015807 | 0.015807 | 0.015807 | 0.0 | 82.97 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 5.82 Comm | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001566 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23256 -414.98722 -414.98722 244.06476 250.91382 -43.960163 525.24063 -414.98722 0 23257 -414.98722 -414.98722 244.06476 250.91382 -43.960163 525.24063 -414.98722 0 Loop time of 0.0180361 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.98722161 -414.98722161 -414.98722161 Force two-norm initial, final = 0.7289 0.7289 Force max component initial, final = 0.63399 0.63399 Final line search alpha, max atom move = 1.50424e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01504 | 0.01504 | 0.01504 | 0.0 | 83.39 Neigh | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 6.17 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.00137 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23257 -414.96311 -414.96311 281.28573 262.21553 -130.4456 712.08727 -414.96311 0 23266 -414.97106 -414.97106 137.20589 102.66055 -30.297012 339.25414 -414.97106 0 Loop time of 0.024914 on 1 procs for 9 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.963109518 -414.971063203 -414.971063203 Force two-norm initial, final = 0.958545 0.45776 Force max component initial, final = 0.859523 0.409383 Final line search alpha, max atom move = 4.27903e-08 1.75176e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018484 | 0.018484 | 0.018484 | 0.0 | 74.19 Neigh | 0.0039356 | 0.0039356 | 0.0039356 | 0.0 | 15.80 Comm | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001672 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23266 -414.95453 -414.95453 135.46578 68.292801 -120.15783 458.26237 -414.95453 0 23267 -414.95453 -414.95453 135.46578 68.292801 -120.15783 458.26237 -414.95453 0 Loop time of 0.0166249 on 1 procs for 1 steps with 116 atoms 120.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.954526059 -414.954526059 -414.954526059 Force two-norm initial, final = 0.596825 0.596825 Force max component initial, final = 0.553411 0.553411 Final line search alpha, max atom move = 3.44653e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014055 | 0.014055 | 0.014055 | 0.0 | 84.54 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 4.54 Comm | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.13 Other | | 0.001321 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23267 -414.94364 -414.94364 124.52075 19.315558 -191.34242 545.58912 -414.94364 0 23276 -414.94666 -414.94666 164.76601 133.07614 114.05659 247.16532 -414.94666 0 Loop time of 0.0317569 on 1 procs for 9 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.943639266 -414.946664391 -414.946664391 Force two-norm initial, final = 0.714039 0.385386 Force max component initial, final = 0.65887 0.298255 Final line search alpha, max atom move = 4.46179e-08 1.33075e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022901 | 0.022901 | 0.022901 | 0.0 | 72.11 Neigh | 0.0053592 | 0.0053592 | 0.0053592 | 0.0 | 16.88 Comm | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002365 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23276 -414.94303 -414.94303 167.03894 112.61042 80.02582 308.48059 -414.94303 0 23277 -414.94303 -414.94303 167.03894 112.61042 80.02582 308.48059 -414.94303 0 Loop time of 0.0226219 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.943028465 -414.943028465 -414.943028465 Force two-norm initial, final = 0.427398 0.427398 Force max component initial, final = 0.372513 0.372513 Final line search alpha, max atom move = 5.12022e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018728 | 0.018728 | 0.018728 | 0.0 | 82.79 Neigh | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 4.72 Comm | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002119 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23277 -414.94706 -414.94706 200.9732 144.43543 94.790931 363.69324 -414.94706 0 23278 -414.94706 -414.94706 200.9732 144.43543 94.790931 363.69324 -414.94706 0 Loop time of 0.0185909 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.947055567 -414.947055567 -414.947055567 Force two-norm initial, final = 0.503416 0.503416 Force max component initial, final = 0.439187 0.439187 Final line search alpha, max atom move = 4.34291e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015312 | 0.015312 | 0.015312 | 0.0 | 82.36 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 5.98 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001582 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23278 -414.95841 -414.95841 258.63613 220.03049 154.82636 401.05153 -414.95841 0 23295 -414.96233 -414.96233 55.429054 84.586048 72.068694 9.6324204 -414.96233 0 Loop time of 0.0543289 on 1 procs for 17 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958406019 -414.962330122 -414.962330122 Force two-norm initial, final = 0.597561 0.146596 Force max component initial, final = 0.4843 0.102181 Final line search alpha, max atom move = 5.25528e-07 5.3699e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032517 | 0.032517 | 0.032517 | 0.0 | 59.85 Neigh | 0.01582 | 0.01582 | 0.01582 | 0.0 | 29.12 Comm | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003819 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 30 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23295 -414.9796 -414.9796 102.47518 158.07902 159.28687 -9.9403457 -414.9796 0 23300 -414.97975 -414.97975 130.80981 244.1947 282.97659 -134.74185 -414.97975 0 23305 -414.98012 -414.98012 6.7414831 4.3597071 -5.0404272 20.905169 -414.98012 0 Loop time of 0.034575 on 1 procs for 10 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.979596344 -414.980116624 -414.980116624 Force two-norm initial, final = 0.278241 0.0684374 Force max component initial, final = 0.192425 0.0252615 Final line search alpha, max atom move = 1.51008e-06 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025393 | 0.025393 | 0.025393 | 0.0 | 73.44 Neigh | 0.0053048 | 0.0053048 | 0.0053048 | 0.0 | 15.34 Comm | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 3.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002656 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23305 -415.00136 -415.00136 22.096666 34.846284 91.144056 -59.700343 -415.00136 0 23309 -415.00141 -415.00141 43.959304 45.177344 51.121282 35.579285 -415.00141 0 Loop time of 0.022316 on 1 procs for 4 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.001361265 -415.001408527 -415.001408527 Force two-norm initial, final = 0.147914 0.106343 Force max component initial, final = 0.110117 0.0617543 Final line search alpha, max atom move = 9.48687e-07 5.85855e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017546 | 0.017546 | 0.017546 | 0.0 | 78.62 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 9.54 Comm | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001884 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23309 -415.02445 -415.02445 6.2052924 -4.0780105 135.27963 -112.58574 -415.02445 0 23323 -415.0253 -415.0253 5.2416071 4.0102118 -15.356623 27.071232 -415.0253 0 Loop time of 0.036588 on 1 procs for 14 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.024448404 -415.025295959 -415.025295959 Force two-norm initial, final = 0.224701 0.0501732 Force max component initial, final = 0.163434 0.032713 Final line search alpha, max atom move = 2.49502e-06 8.16194e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024991 | 0.024991 | 0.024991 | 0.0 | 68.30 Neigh | 0.0075676 | 0.0075676 | 0.0075676 | 0.0 | 20.68 Comm | 0.001327 | 0.001327 | 0.001327 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002671 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23323 -415.04948 -415.04948 -84.35049 -118.88968 42.353754 -176.51554 -415.04948 0 23333 -415.05012 -415.05012 18.962702 17.720689 13.042718 26.124698 -415.05012 0 Loop time of 0.0299358 on 1 procs for 10 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.049482113 -415.050120745 -415.050120745 Force two-norm initial, final = 0.274639 0.0554816 Force max component initial, final = 0.213244 0.0315628 Final line search alpha, max atom move = 2.46999e-06 7.796e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020553 | 0.020553 | 0.020553 | 0.0 | 68.66 Neigh | 0.0061634 | 0.0061634 | 0.0061634 | 0.0 | 20.59 Comm | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002115 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23333 -415.07468 -415.07468 -98.447988 -128.9616 37.263054 -203.64542 -415.07468 0 23347 -415.0765 -415.0765 18.715156 9.5703533 21.804757 24.770356 -415.0765 0 Loop time of 0.0421469 on 1 procs for 14 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.074681721 -415.076497662 -415.076497662 Force two-norm initial, final = 0.314635 0.052965 Force max component initial, final = 0.24598 0.0299211 Final line search alpha, max atom move = 2.4891e-06 7.44765e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028723 | 0.028723 | 0.028723 | 0.0 | 68.15 Neigh | 0.008533 | 0.008533 | 0.008533 | 0.0 | 20.25 Comm | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.11 Other | | 0.00327 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23347 -415.10113 -415.10113 -94.364344 -93.408915 9.4494374 -199.13355 -415.10113 0 23354 -415.10218 -415.10218 0.4355234 65.542017 -44.335281 -19.900165 -415.10218 0 Loop time of 0.0269711 on 1 procs for 7 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10112749 -415.102178346 -415.102178346 Force two-norm initial, final = 0.283592 0.10757 Force max component initial, final = 0.240479 0.0791522 Final line search alpha, max atom move = 9.6389e-07 7.62939e-08 Iterations, force evaluations = 7 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019714 | 0.019714 | 0.019714 | 0.0 | 73.09 Neigh | 0.0042808 | 0.0042808 | 0.0042808 | 0.0 | 15.87 Comm | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.002038 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23354 -415.12352 -415.12352 -96.903705 14.727814 -88.667843 -216.77109 -415.12352 0 23359 -415.12378 -415.12378 56.052913 -8.5085007 51.773872 124.89337 -415.12378 0 Loop time of 0.0290651 on 1 procs for 5 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12352482 -415.123780745 -415.123780745 Force two-norm initial, final = 0.295907 0.183824 Force max component initial, final = 0.261736 0.150832 Final line search alpha, max atom move = 2.5291e-07 3.8147e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022381 | 0.022381 | 0.022381 | 0.0 | 77.00 Neigh | 0.0031559 | 0.0031559 | 0.0031559 | 0.0 | 10.86 Comm | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.13 Other | | 0.002543 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23359 -415.13864 -415.13864 -31.355048 -45.100389 -11.855668 -37.109086 -415.13864 0 23378 -415.14121 -415.14121 66.008684 25.821932 131.45585 40.748272 -415.14121 0 Loop time of 0.0575688 on 1 procs for 19 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138637872 -415.141207013 -415.141207013 Force two-norm initial, final = 0.150712 0.180002 Force max component initial, final = 0.0544441 0.158691 Final line search alpha, max atom move = 2.40385e-07 3.8147e-08 Iterations, force evaluations = 19 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048239 | 0.048239 | 0.048239 | 0.0 | 83.79 Neigh | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 3.74 Comm | 0.001725 | 0.001725 | 0.001725 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.10 Other | | 0.005394 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23378 -415.14977 -415.14977 -8.2435434 -4.0302727 65.829813 -86.53017 -415.14977 0 23380 -415.14983 -415.14983 27.950599 26.374344 19.627973 37.849479 -415.14983 0 Loop time of 0.018626 on 1 procs for 2 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149774795 -415.149827264 -415.149827264 Force two-norm initial, final = 0.149926 0.094199 Force max component initial, final = 0.104438 0.0456888 Final line search alpha, max atom move = 8.05593e-07 3.68065e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015393 | 0.015393 | 0.015393 | 0.0 | 82.64 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 5.94 Comm | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001563 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23380 -415.15001 -415.15001 -4.1216622 29.990753 -20.461759 -21.89398 -415.15001 0 23396 -415.15176 -415.15176 75.211504 22.208852 133.61011 69.815546 -415.15176 0 Loop time of 0.039669 on 1 procs for 16 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150013588 -415.151758598 -415.151758598 Force two-norm initial, final = 0.0952825 0.190677 Force max component initial, final = 0.0361957 0.161264 Final line search alpha, max atom move = 2.3655e-07 3.8147e-08 Iterations, force evaluations = 16 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034122 | 0.034122 | 0.034122 | 0.0 | 86.02 Neigh | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 2.41 Comm | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.003443 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23396 -415.14312 -415.14312 93.88983 73.183059 130.03191 78.454522 -415.14312 0 23397 -415.14312 -415.14312 93.88983 73.183059 130.03191 78.454522 -415.14312 0 Loop time of 0.0164349 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143120507 -415.143120507 -415.143120507 Force two-norm initial, final = 0.211065 0.211065 Force max component initial, final = 0.156909 0.156909 Final line search alpha, max atom move = 2.43115e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014529 | 0.014529 | 0.014529 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.18 Other | | 0.001432 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23397 -415.12549 -415.12549 149.79161 139.951 155.02654 154.39729 -415.12549 0 23398 -415.12549 -415.12549 149.79161 139.951 155.02654 154.39729 -415.12549 0 Loop time of 0.0152559 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125491161 -415.125491161 -415.125491161 Force two-norm initial, final = 0.325715 0.325715 Force max component initial, final = 0.18707 0.18707 Final line search alpha, max atom move = 1.01959e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012938 | 0.012938 | 0.012938 | 0.0 | 84.80 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.81 Comm | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.001128 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23398 -415.09931 -415.09931 210.97764 170.64496 189.34604 272.94192 -415.09931 0 23399 -415.09931 -415.09931 210.97764 170.64496 189.34604 272.94192 -415.09931 0 Loop time of 0.019161 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099312364 -415.099312364 -415.099312364 Force two-norm initial, final = 0.474058 0.474058 Force max component initial, final = 0.329358 0.329358 Final line search alpha, max atom move = 2.89555e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016324 | 0.016324 | 0.016324 | 0.0 | 85.19 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.67 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001558 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23399 -415.06512 -415.06512 259.101 141.06576 215.71816 420.51907 -415.06512 0 23400 -415.06513 -415.06513 -1.2043977 -94.035292 -36.956581 127.37868 -415.06513 0 23401 -415.06513 -415.06513 -1.2043977 -94.035292 -36.956581 127.37868 -415.06513 0 Loop time of 0.02244 on 1 procs for 2 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.06511578 -415.065125586 -415.065125586 Force two-norm initial, final = 0.634931 0.295447 Force max component initial, final = 0.507439 0.153733 Final line search alpha, max atom move = 1.24069e-07 1.90735e-08 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017691 | 0.017691 | 0.017691 | 0.0 | 78.84 Neigh | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 9.38 Comm | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 3.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.001886 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23401 -415.02395 -415.02395 44.582119 -151.27848 -25.614049 310.63889 -415.02395 0 23402 -415.02395 -415.02395 44.582119 -151.27848 -25.614049 310.63889 -415.02395 0 Loop time of 0.0243001 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.02394865 -415.02394865 -415.02394865 Force two-norm initial, final = 0.519936 0.519936 Force max component initial, final = 0.37498 0.37498 Final line search alpha, max atom move = 2.54326e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020648 | 0.020648 | 0.020648 | 0.0 | 84.97 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 2.84 Comm | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.00224 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23402 -414.97791 -414.97791 117.4248 -165.51791 -28.422827 546.21514 -414.97791 0 23403 -414.97791 -414.97791 117.4248 -165.51791 -28.422827 546.21514 -414.97791 0 Loop time of 0.023025 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.977905222 -414.977905222 -414.977905222 Force two-norm initial, final = 0.804521 0.804521 Force max component initial, final = 0.659351 0.659351 Final line search alpha, max atom move = 1.44638e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019224 | 0.019224 | 0.019224 | 0.0 | 83.49 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 4.65 Comm | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.13 Other | | 0.002031 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23403 -414.93047 -414.93047 234.12957 -93.617401 -42.953472 838.95958 -414.93047 0 23459 -414.96172 -414.96172 -43.043579 -23.886814 -45.418866 -59.825057 -414.96172 0 Loop time of 0.102978 on 1 procs for 56 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.93046886 -414.961717204 -414.961717204 Force two-norm initial, final = 1.15194 0.100123 Force max component initial, final = 1.01273 0.0721569 Final line search alpha, max atom move = 1.64654e-06 1.18809e-07 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064009 | 0.064009 | 0.064009 | 0.0 | 62.16 Neigh | 0.028071 | 0.028071 | 0.028071 | 0.0 | 27.26 Comm | 0.0038862 | 0.0038862 | 0.0038862 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.08 Other | | 0.006924 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 61 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23459 -414.9815 -414.9815 -79.971779 -15.785828 -12.878256 -211.25125 -414.9815 0 23485 -414.982 -414.982 25.025208 15.432385 35.985105 23.658133 -414.982 0 Loop time of 0.0534399 on 1 procs for 26 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.981504859 -414.981999656 -414.981999656 Force two-norm initial, final = 0.261272 0.0563815 Force max component initial, final = 0.255226 0.0434644 Final line search alpha, max atom move = 3.35815e-06 1.4596e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038133 | 0.038133 | 0.038133 | 0.0 | 71.36 Neigh | 0.0092289 | 0.0092289 | 0.0092289 | 0.0 | 17.27 Comm | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.004155 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23485 -414.95306 -414.95306 146.63164 155.01127 -3.4918293 288.37547 -414.95306 0 23486 -414.95306 -414.95306 146.63164 155.01127 -3.4918293 288.37547 -414.95306 0 Loop time of 0.016495 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.953062547 -414.953062547 -414.953062547 Force two-norm initial, final = 0.406171 0.406171 Force max component initial, final = 0.348335 0.348335 Final line search alpha, max atom move = 5.47562e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013968 | 0.013968 | 0.013968 | 0.0 | 84.68 Neigh | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 4.40 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001315 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23486 -414.92686 -414.92686 237.89774 250.77718 -56.399341 519.31537 -414.92686 0 23500 -414.93046 -414.93046 65.513455 83.806889 86.273116 26.46036 -414.93046 0 Loop time of 0.0371799 on 1 procs for 14 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92686457 -414.930457252 -414.930457252 Force two-norm initial, final = 0.720097 0.157165 Force max component initial, final = 0.627292 0.104308 Final line search alpha, max atom move = 3.54827e-07 3.70114e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027269 | 0.027269 | 0.027269 | 0.0 | 73.34 Neigh | 0.0059118 | 0.0059118 | 0.0059118 | 0.0 | 15.90 Comm | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002728 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23500 -414.91008 -414.91008 116.10662 120.58904 32.688097 195.04273 -414.91008 0 23501 -414.91008 -414.91008 116.10662 120.58904 32.688097 195.04273 -414.91008 0 Loop time of 0.0234051 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.910080531 -414.910080531 -414.910080531 Force two-norm initial, final = 0.295656 0.295656 Force max component initial, final = 0.235691 0.235691 Final line search alpha, max atom move = 8.09257e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019506 | 0.019506 | 0.019506 | 0.0 | 83.34 Neigh | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 4.56 Comm | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002112 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23501 -414.89452 -414.89452 134.92497 113.33307 -14.667648 306.1095 -414.89452 0 23510 -414.89656 -414.89656 41.745458 34.803856 48.187318 42.2452 -414.89656 0 Loop time of 0.034102 on 1 procs for 9 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.894516626 -414.896563921 -414.896563921 Force two-norm initial, final = 0.414739 0.121599 Force max component initial, final = 0.369905 0.0582595 Final line search alpha, max atom move = 5.55464e-07 3.2361e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02265 | 0.02265 | 0.02265 | 0.0 | 66.42 Neigh | 0.0076995 | 0.0076995 | 0.0076995 | 0.0 | 22.58 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002493 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23510 -414.88847 -414.88847 49.991633 26.175306 22.219981 101.57961 -414.88847 0 23529 -414.89089 -414.89089 48.486165 51.555507 49.271628 44.631359 -414.89089 0 Loop time of 0.0464311 on 1 procs for 19 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888473398 -414.890892511 -414.890892511 Force two-norm initial, final = 0.154911 0.122937 Force max component initial, final = 0.122783 0.0623282 Final line search alpha, max atom move = 6.90673e-07 4.30484e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030589 | 0.030589 | 0.030589 | 0.0 | 65.88 Neigh | 0.010669 | 0.010669 | 0.010669 | 0.0 | 22.98 Comm | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003384 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23529 -414.89098 -414.89098 51.968757 60.081123 44.294426 51.530722 -414.89098 0 23530 -414.89098 -414.89098 51.968757 60.081123 44.294426 51.530722 -414.89098 0 Loop time of 0.0154588 on 1 procs for 1 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.890977633 -414.890977633 -414.890977633 Force two-norm initial, final = 0.130362 0.130362 Force max component initial, final = 0.0726302 0.0726302 Final line search alpha, max atom move = 5.25222e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012605 | 0.012605 | 0.012605 | 0.0 | 81.54 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 7.22 Comm | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001267 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23530 -414.89918 -414.89918 53.841125 88.2961 58.798909 14.428365 -414.89918 0 23531 -414.89918 -414.89918 53.841125 88.2961 58.798909 14.428365 -414.89918 0 Loop time of 0.0133321 on 1 procs for 1 steps with 116 atoms 120.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899180896 -414.899180896 -414.899180896 Force two-norm initial, final = 0.145192 0.145192 Force max component initial, final = 0.106738 0.106738 Final line search alpha, max atom move = 3.57388e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011915 | 0.011915 | 0.011915 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.10 Other | | 0.001061 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23531 -414.91415 -414.91415 44.661217 116.49963 89.781432 -72.297408 -414.91415 0 23532 -414.91415 -414.91415 44.661217 116.49963 89.781432 -72.297408 -414.91415 0 Loop time of 0.0148721 on 1 procs for 1 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914148525 -414.914148525 -414.914148525 Force two-norm initial, final = 0.207439 0.207439 Force max component initial, final = 0.140833 0.140833 Final line search alpha, max atom move = 2.70867e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013212 | 0.013212 | 0.013212 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001224 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23532 -414.93354 -414.93354 8.8923312 112.39761 131.07502 -216.79564 -414.93354 0 23556 -414.93468 -414.93468 15.68347 17.056087 16.457139 13.537185 -414.93468 0 Loop time of 0.053421 on 1 procs for 24 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.933541466 -414.93468014 -414.93468014 Force two-norm initial, final = 0.343956 0.0428764 Force max component initial, final = 0.262077 0.0206132 Final line search alpha, max atom move = 5.02113e-06 1.03502e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034427 | 0.034427 | 0.034427 | 0.0 | 64.44 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 24.64 Comm | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003687 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23556 -414.95699 -414.95699 -53.887743 -41.153017 62.727803 -183.23802 -414.95699 0 23567 -414.95752 -414.95752 25.814197 30.075378 1.7955167 45.571697 -414.95752 0 Loop time of 0.03527 on 1 procs for 11 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.956989488 -414.95752128 -414.95752128 Force two-norm initial, final = 0.247647 0.0721609 Force max component initial, final = 0.221491 0.0550947 Final line search alpha, max atom move = 1.18101e-06 6.50675e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024341 | 0.024341 | 0.024341 | 0.0 | 69.01 Neigh | 0.0070245 | 0.0070245 | 0.0070245 | 0.0 | 19.92 Comm | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002619 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23567 -414.98193 -414.98193 -79.983075 -87.171316 43.694641 -196.47255 -414.98193 0 23582 -414.98331 -414.98331 7.3777589 -5.8846708 -57.448652 85.466599 -414.98331 0 Loop time of 0.039067 on 1 procs for 15 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.981926898 -414.983313865 -414.983313865 Force two-norm initial, final = 0.27843 0.127171 Force max component initial, final = 0.23745 0.103317 Final line search alpha, max atom move = 7.42269e-07 7.66892e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027079 | 0.027079 | 0.027079 | 0.0 | 69.32 Neigh | 0.0078466 | 0.0078466 | 0.0078466 | 0.0 | 20.08 Comm | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002725 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23582 -415.01075 -415.01075 -120.67475 -149.12308 -27.929064 -184.97212 -415.01075 0 23589 -415.01185 -415.01185 77.135566 189.07734 -73.742755 116.07212 -415.01185 0 Loop time of 0.024241 on 1 procs for 7 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.010751723 -415.011848183 -415.011848183 Force two-norm initial, final = 0.30405 0.287272 Force max component initial, final = 0.223505 0.228481 Final line search alpha, max atom move = 8.52331e-08 1.94741e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02011 | 0.02011 | 0.02011 | 0.0 | 82.96 Neigh | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 6.02 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.13 Other | | 0.001908 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23589 -415.04121 -415.04121 -41.370158 85.735866 -61.077745 -148.7686 -415.04121 0 23600 -415.04371 -415.04371 168.51595 187.55099 248.71268 69.284168 -415.04371 0 23602 -415.04384 -415.04384 154.57782 212.05644 163.62471 88.052323 -415.04384 0 Loop time of 0.0386899 on 1 procs for 13 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.041214601 -415.043844375 -415.043844375 Force two-norm initial, final = 0.244504 0.343946 Force max component initial, final = 0.179702 0.256047 Final line search alpha, max atom move = 7.44922e-08 1.90735e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029315 | 0.029315 | 0.029315 | 0.0 | 75.77 Neigh | 0.0049934 | 0.0049934 | 0.0049934 | 0.0 | 12.91 Comm | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 3.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.003068 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23602 -415.07289 -415.07289 62.052715 181.04354 155.84122 -150.72661 -415.07289 0 23606 -415.07314 -415.07314 91.994969 96.705871 95.389952 83.889084 -415.07314 0 Loop time of 0.0235002 on 1 procs for 4 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.072885166 -415.073136121 -415.073136121 Force two-norm initial, final = 0.361047 0.225203 Force max component initial, final = 0.218612 0.116745 Final line search alpha, max atom move = 1.1702e-07 1.36614e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018292 | 0.018292 | 0.018292 | 0.0 | 77.84 Neigh | 0.002682 | 0.002682 | 0.002682 | 0.0 | 11.41 Comm | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001791 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23606 -415.0968 -415.0968 11.311039 86.903595 68.69879 -121.66927 -415.0968 0 23616 -415.10128 -415.10128 66.780509 69.177304 68.192026 62.972198 -415.10128 0 Loop time of 0.036238 on 1 procs for 10 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.096803977 -415.101279576 -415.101279576 Force two-norm initial, final = 0.269742 0.174263 Force max component initial, final = 0.14691 0.0835004 Final line search alpha, max atom move = 3.50404e-07 2.92589e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025612 | 0.025612 | 0.025612 | 0.0 | 70.68 Neigh | 0.0065446 | 0.0065446 | 0.0065446 | 0.0 | 18.06 Comm | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002774 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23616 -415.12152 -415.12152 -30.498896 27.924177 23.03273 -142.45359 -415.12152 0 23618 -415.1216 -415.1216 66.107307 79.618163 78.043998 40.659759 -415.1216 0 Loop time of 0.0167651 on 1 procs for 2 steps with 116 atoms 119.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121523981 -415.12159639 -415.12159639 Force two-norm initial, final = 0.1966 0.166444 Force max component initial, final = 0.171972 0.0960995 Final line search alpha, max atom move = 3.2813e-07 3.15331e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014275 | 0.014275 | 0.014275 | 0.0 | 85.15 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 4.49 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001246 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23618 -415.13388 -415.13388 -30.103767 1.5852051 36.056144 -127.95265 -415.13388 0 23650 -415.13875 -415.13875 52.08049 35.929449 90.089289 30.222733 -415.13875 0 Loop time of 0.079304 on 1 procs for 32 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133875498 -415.13875018 -415.13875018 Force two-norm initial, final = 0.190369 0.132007 Force max component initial, final = 0.154446 0.108718 Final line search alpha, max atom move = 5.12508e-07 5.5719e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047572 | 0.047572 | 0.047572 | 0.0 | 59.99 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 29.68 Comm | 0.0029643 | 0.0029643 | 0.0029643 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.005171 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23650 -415.14432 -415.14432 -19.27673 -33.170639 73.176401 -97.835952 -415.14432 0 23653 -415.14436 -415.14436 13.709948 11.416654 15.145086 14.568105 -415.14436 0 Loop time of 0.0253711 on 1 procs for 3 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144316697 -415.144363824 -415.144363824 Force two-norm initial, final = 0.164431 0.0669215 Force max component initial, final = 0.118066 0.018273 Final line search alpha, max atom move = 2.08761e-06 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020288 | 0.020288 | 0.020288 | 0.0 | 79.97 Neigh | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 8.58 Comm | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.002113 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23653 -415.14118 -415.14118 -1.8421728 -11.800941 37.744293 -31.469871 -415.14118 0 23666 -415.14195 -415.14195 37.981178 33.10411 41.906451 38.932975 -415.14195 0 Loop time of 0.040179 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141178112 -415.141948021 -415.141948021 Force two-norm initial, final = 0.0870026 0.0880943 Force max component initial, final = 0.0455469 0.0505632 Final line search alpha, max atom move = 1.00221e-06 5.0675e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027982 | 0.027982 | 0.027982 | 0.0 | 69.64 Neigh | 0.0077758 | 0.0077758 | 0.0077758 | 0.0 | 19.35 Comm | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.003028 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23666 -415.13006 -415.13006 69.057091 44.519335 97.167921 65.484019 -415.13006 0 23667 -415.13006 -415.13006 69.057091 44.519335 97.167921 65.484019 -415.13006 0 Loop time of 0.0174341 on 1 procs for 1 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1300614 -415.1300614 -415.1300614 Force two-norm initial, final = 0.158484 0.158484 Force max component initial, final = 0.117245 0.117245 Final line search alpha, max atom move = 3.2536e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015552 | 0.015552 | 0.015552 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001415 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23667 -415.11 -415.11 122.1716 53.319876 163.24256 149.95236 -415.11 0 23699 -415.11176 -415.11176 4.9844161 -18.027386 27.162856 5.8177784 -415.11176 0 Loop time of 0.0540469 on 1 procs for 32 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.109999612 -415.111760117 -415.111760117 Force two-norm initial, final = 0.289036 0.055074 Force max component initial, final = 0.196973 0.0327753 Final line search alpha, max atom move = 2.32779e-06 7.62939e-08 Iterations, force evaluations = 32 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038058 | 0.038058 | 0.038058 | 0.0 | 70.42 Neigh | 0.01034 | 0.01034 | 0.01034 | 0.0 | 19.13 Comm | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003712 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23699 -415.08498 -415.08498 62.562719 -23.661764 81.610533 129.73939 -415.08498 0 23700 -415.08498 -415.08498 62.562719 -23.661764 81.610533 129.73939 -415.08498 0 Loop time of 0.0194459 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084979802 -415.084979802 -415.084979802 Force two-norm initial, final = 0.203675 0.203675 Force max component initial, final = 0.156569 0.156569 Final line search alpha, max atom move = 2.43644e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016585 | 0.016585 | 0.016585 | 0.0 | 85.29 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.56 Comm | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001608 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23700 -415.05247 -415.05247 138.31757 -5.1960424 112.96728 307.18148 -415.05247 0 23715 -415.05484 -415.05484 47.173343 4.1284107 23.533442 113.85818 -415.05484 0 Loop time of 0.041688 on 1 procs for 15 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052467728 -415.054835478 -415.054835478 Force two-norm initial, final = 0.425513 0.144177 Force max component initial, final = 0.370704 0.13739 Final line search alpha, max atom move = 3.59366e-07 4.93731e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026236 | 0.026236 | 0.026236 | 0.0 | 62.93 Neigh | 0.011158 | 0.011158 | 0.011158 | 0.0 | 26.77 Comm | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.06 Other | | 0.002619 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23715 -415.02232 -415.02232 153.19131 97.871774 22.094019 339.60815 -415.02232 0 23717 -415.02232 -415.02232 9.1551404 -35.068395 -95.350253 157.88407 -415.02232 0 Loop time of 0.020412 on 1 procs for 2 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.022319702 -415.022321187 -415.022321187 Force two-norm initial, final = 0.437469 0.245174 Force max component initial, final = 0.409927 0.190585 Final line search alpha, max atom move = 2.00157e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01659 | 0.01659 | 0.01659 | 0.0 | 81.28 Neigh | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 7.11 Comm | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001725 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23717 -414.98999 -414.98999 126.37045 95.648715 -127.89798 411.36061 -414.98999 0 23718 -414.98999 -414.98999 126.37045 95.648715 -127.89798 411.36061 -414.98999 0 Loop time of 0.019901 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.989987438 -414.989987438 -414.989987438 Force two-norm initial, final = 0.564056 0.564056 Force max component initial, final = 0.496634 0.496634 Final line search alpha, max atom move = 3.84055e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016971 | 0.016971 | 0.016971 | 0.0 | 85.28 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 3.84 Comm | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.00158 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23718 -414.95988 -414.95988 216.61705 191.96035 -191.19962 649.09041 -414.95988 0 23735 -414.96852 -414.96852 102.36215 93.861829 101.02084 112.20377 -414.96852 0 Loop time of 0.035053 on 1 procs for 17 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.959875478 -414.968515556 -414.968515556 Force two-norm initial, final = 0.889987 0.228508 Force max component initial, final = 0.783644 0.135371 Final line search alpha, max atom move = 1.71751e-07 2.32501e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02582 | 0.02582 | 0.02582 | 0.0 | 73.66 Neigh | 0.0055315 | 0.0055315 | 0.0055315 | 0.0 | 15.78 Comm | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002524 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23735 -414.94547 -414.94547 142.05303 123.3957 16.229244 286.53416 -414.94547 0 23736 -414.94547 -414.94547 142.05303 123.3957 16.229244 286.53416 -414.94547 0 Loop time of 0.019784 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.94546723 -414.94546723 -414.94546723 Force two-norm initial, final = 0.395469 0.395469 Force max component initial, final = 0.346061 0.346061 Final line search alpha, max atom move = 5.5116e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016804 | 0.016804 | 0.016804 | 0.0 | 84.94 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 3.79 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001663 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23736 -414.92693 -414.92693 142.7436 91.61856 -71.576534 408.18877 -414.92693 0 23771 -414.93393 -414.93393 8.0233289 29.281757 -17.553047 12.341277 -414.93393 0 Loop time of 0.068435 on 1 procs for 35 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.926930324 -414.933928607 -414.933928607 Force two-norm initial, final = 0.533304 0.0748471 Force max component initial, final = 0.492989 0.0353822 Final line search alpha, max atom move = 1.44495e-06 5.11255e-08 Iterations, force evaluations = 35 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047766 | 0.047766 | 0.047766 | 0.0 | 69.80 Neigh | 0.01314 | 0.01314 | 0.01314 | 0.0 | 19.20 Comm | 0.002394 | 0.002394 | 0.002394 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.11 Other | | 0.005062 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23771 -414.92283 -414.92283 -4.2827393 -7.73898 -81.171187 76.061949 -414.92283 0 23795 -414.92459 -414.92459 21.444941 -25.359638 4.2638001 85.430661 -414.92459 0 Loop time of 0.0522878 on 1 procs for 24 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.922834216 -414.924588151 -414.924588151 Force two-norm initial, final = 0.151404 0.115985 Force max component initial, final = 0.0980762 0.103215 Final line search alpha, max atom move = 7.39173e-07 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032556 | 0.032556 | 0.032556 | 0.0 | 62.26 Neigh | 0.014031 | 0.014031 | 0.014031 | 0.0 | 26.83 Comm | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003666 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23795 -414.9212 -414.9212 18.604652 -37.693259 -23.103635 116.61085 -414.9212 0 23800 -414.92133 -414.92133 113.41012 39.59767 63.745337 236.88735 -414.92133 0 23804 -414.92159 -414.92159 68.351989 11.205531 43.94587 149.90457 -414.92159 0 Loop time of 0.029861 on 1 procs for 9 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.921200601 -414.921585005 -414.921585005 Force two-norm initial, final = 0.15743 0.198601 Force max component initial, final = 0.140902 0.18112 Final line search alpha, max atom move = 1.77649e-07 3.21759e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023321 | 0.023321 | 0.023321 | 0.0 | 78.10 Neigh | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 10.93 Comm | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 3.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002278 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23804 -414.92643 -414.92643 85.208926 39.810712 57.980305 157.83576 -414.92643 0 23806 -414.92643 -414.92643 34.011641 -5.9420707 9.1019387 98.875055 -414.92643 0 Loop time of 0.0186081 on 1 procs for 2 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.926430384 -414.926431051 -414.926431051 Force two-norm initial, final = 0.217553 0.134795 Force max component initial, final = 0.190708 0.119471 Final line search alpha, max atom move = 6.38599e-07 7.62939e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014338 | 0.014338 | 0.014338 | 0.0 | 77.05 Neigh | 0.002116 | 0.002116 | 0.002116 | 0.0 | 11.37 Comm | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001518 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23806 -414.93887 -414.93887 63.837843 51.99466 60.283877 79.234991 -414.93887 0 23807 -414.93887 -414.93887 63.837843 51.99466 60.283877 79.234991 -414.93887 0 Loop time of 0.0194569 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.938874105 -414.938874105 -414.938874105 Force two-norm initial, final = 0.150065 0.150065 Force max component initial, final = 0.0957438 0.0957438 Final line search alpha, max atom move = 3.98428e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016002 | 0.016002 | 0.016002 | 0.0 | 82.24 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 5.60 Comm | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001729 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23807 -414.95711 -414.95711 84.572429 103.52407 135.35369 14.839527 -414.95711 0 23809 -414.95711 -414.95711 82.166199 100.97138 132.52877 12.998447 -414.95711 0 Loop time of 0.0167251 on 1 procs for 2 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.957106176 -414.957106665 -414.957106665 Force two-norm initial, final = 0.219925 0.215461 Force max component initial, final = 0.163555 0.160142 Final line search alpha, max atom move = 2.38208e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014797 | 0.014797 | 0.014797 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.15 Other | | 0.001421 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23809 -414.97863 -414.97863 69.561383 103.62715 214.4076 -109.35059 -414.97863 0 23823 -414.97969 -414.97969 104.59067 49.805839 94.809559 169.15661 -414.97969 0 Loop time of 0.0408392 on 1 procs for 14 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.978626115 -414.979687122 -414.979687122 Force two-norm initial, final = 0.333636 0.243037 Force max component initial, final = 0.259081 0.204477 Final line search alpha, max atom move = 1.3544e-07 2.76944e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028238 | 0.028238 | 0.028238 | 0.0 | 69.14 Neigh | 0.0080645 | 0.0080645 | 0.0080645 | 0.0 | 19.75 Comm | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.002992 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23823 -415.00347 -415.00347 46.24544 -18.296319 169.02055 -11.987912 -415.00347 0 23832 -415.0039 -415.0039 18.283045 -10.32767 61.865034 3.3117712 -415.0039 0 Loop time of 0.0281291 on 1 procs for 9 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.003471209 -415.003901683 -415.003901683 Force two-norm initial, final = 0.214238 0.0830064 Force max component initial, final = 0.204213 0.0747351 Final line search alpha, max atom move = 1.03274e-06 7.71817e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020688 | 0.020688 | 0.020688 | 0.0 | 73.55 Neigh | 0.0042963 | 0.0042963 | 0.0042963 | 0.0 | 15.27 Comm | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.00215 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23832 -415.02904 -415.02904 -83.883755 -141.11818 114.26103 -224.79411 -415.02904 0 23837 -415.02925 -415.02925 102.95156 101.41573 143.46618 63.972783 -415.02925 0 Loop time of 0.0253501 on 1 procs for 5 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029035269 -415.029247188 -415.029247188 Force two-norm initial, final = 0.357334 0.237648 Force max component initial, final = 0.2716 0.173255 Final line search alpha, max atom move = 1.13048e-07 1.95861e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019597 | 0.019597 | 0.019597 | 0.0 | 77.30 Neigh | 0.0028656 | 0.0028656 | 0.0028656 | 0.0 | 11.30 Comm | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.13 Other | | 0.002022 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23837 -415.05441 -415.05441 -16.517083 -39.865783 168.4544 -178.13986 -415.05441 0 23839 -415.05458 -415.05458 55.817454 54.293872 33.955525 79.202966 -415.05458 0 Loop time of 0.018445 on 1 procs for 2 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.054407973 -415.05457717 -415.05457717 Force two-norm initial, final = 0.336332 0.194992 Force max component initial, final = 0.215175 0.0956959 Final line search alpha, max atom move = 1.99198e-07 1.90624e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01564 | 0.01564 | 0.01564 | 0.0 | 84.79 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 3.73 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001572 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23839 -415.07826 -415.07826 -52.256071 -43.065263 30.593747 -144.2967 -415.07826 0 23850 -415.08554 -415.08554 124.54215 -115.57619 -0.85269243 490.05534 -415.08554 0 Loop time of 0.0379531 on 1 procs for 11 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078259995 -415.085540382 -415.085540382 Force two-norm initial, final = 0.292079 0.611556 Force max component initial, final = 0.174278 0.592239 Final line search alpha, max atom move = 1.9956e-08 1.18187e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026232 | 0.026232 | 0.026232 | 0.0 | 69.12 Neigh | 0.0075805 | 0.0075805 | 0.0075805 | 0.0 | 19.97 Comm | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002775 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23850 -415.10875 -415.10875 31.646745 -151.01576 -36.553763 282.50975 -415.10875 0 23851 -415.10875 -415.10875 31.646745 -151.01576 -36.553763 282.50975 -415.10875 0 Loop time of 0.019608 on 1 procs for 1 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108752546 -415.108752546 -415.108752546 Force two-norm initial, final = 0.404642 0.404642 Force max component initial, final = 0.341083 0.341083 Final line search alpha, max atom move = 5.59204e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016253 | 0.016253 | 0.016253 | 0.0 | 82.89 Neigh | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 5.29 Comm | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001656 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23851 -415.12538 -415.12538 -55.903426 -185.51634 -90.340488 108.14655 -415.12538 0 23853 -415.12546 -415.12546 116.23761 78.307395 110.703 159.70244 -415.12546 0 Loop time of 0.01754 on 1 procs for 2 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125376222 -415.125460398 -415.125460398 Force two-norm initial, final = 0.324756 0.30029 Force max component initial, final = 0.22398 0.192741 Final line search alpha, max atom move = 6.69395e-08 1.2902e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014545 | 0.014545 | 0.014545 | 0.0 | 82.92 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 6.29 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001361 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23853 -415.13482 -415.13482 36.310319 29.928641 55.086212 23.916104 -415.13482 0 23854 -415.13482 -415.13482 36.310319 29.928641 55.086212 23.916104 -415.13482 0 Loop time of 0.0194082 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134816592 -415.134816592 -415.134816592 Force two-norm initial, final = 0.217547 0.217547 Force max component initial, final = 0.0685382 0.0685382 Final line search alpha, max atom move = 1.43427e-07 9.83022e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017155 | 0.017155 | 0.017155 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.0017 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23854 -415.13703 -415.13703 -10.239174 -1.1992122 20.923569 -50.441879 -415.13703 0 23867 -415.14433 -415.14433 33.691114 38.301485 49.123071 13.648786 -415.14433 0 Loop time of 0.0403142 on 1 procs for 13 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137032552 -415.144326707 -415.144326707 Force two-norm initial, final = 0.230415 0.15126 Force max component initial, final = 0.0753588 0.059288 Final line search alpha, max atom move = 3.21709e-07 1.90735e-08 Iterations, force evaluations = 13 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031267 | 0.031267 | 0.031267 | 0.0 | 77.56 Neigh | 0.0043168 | 0.0043168 | 0.0043168 | 0.0 | 10.71 Comm | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.003386 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23867 -415.13917 -415.13917 34.942629 53.143539 50.129713 1.5546341 -415.13917 0 23868 -415.13917 -415.13917 34.942629 53.143539 50.129713 1.5546341 -415.13917 0 Loop time of 0.015445 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139171947 -415.139171947 -415.139171947 Force two-norm initial, final = 0.162595 0.162595 Force max component initial, final = 0.0641353 0.0641353 Final line search alpha, max atom move = 2.97395e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013776 | 0.013776 | 0.013776 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001257 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23868 -415.12549 -415.12549 82.349891 98.511939 83.968371 64.569363 -415.12549 0 23869 -415.12549 -415.12549 82.349891 98.511939 83.968371 64.569363 -415.12549 0 Loop time of 0.017487 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125490043 -415.125490043 -415.125490043 Force two-norm initial, final = 0.234559 0.234559 Force max component initial, final = 0.118887 0.118887 Final line search alpha, max atom move = 1.60433e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015494 | 0.015494 | 0.015494 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001498 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23869 -415.10362 -415.10362 146.01925 127.10942 130.84234 180.10599 -415.10362 0 23870 -415.10362 -415.10362 146.01925 127.10942 130.84234 180.10599 -415.10362 0 Loop time of 0.0156131 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.103616313 -415.103616313 -415.103616313 Force two-norm initial, final = 0.366427 0.366427 Force max component initial, final = 0.217357 0.217357 Final line search alpha, max atom move = 8.77517e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013237 | 0.013237 | 0.013237 | 0.0 | 84.78 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 4.66 Comm | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001185 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23870 -415.07406 -415.07406 204.28421 111.67767 170.96314 330.21181 -415.07406 0 23871 -415.07406 -415.07406 204.28421 111.67767 170.96314 330.21181 -415.07406 0 Loop time of 0.0189061 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.074063188 -415.074063188 -415.074063188 Force two-norm initial, final = 0.533 0.533 Force max component initial, final = 0.39851 0.39851 Final line search alpha, max atom move = 2.3931e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015809 | 0.015809 | 0.015809 | 0.0 | 83.62 Neigh | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 5.52 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001501 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23871 -415.03788 -415.03788 264.87135 82.82813 193.3991 518.38682 -415.03788 0 23873 -415.0379 -415.0379 196.93562 25.409725 128.88043 436.5167 -415.0379 0 Loop time of 0.0255132 on 1 procs for 2 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03787707 -415.037896957 -415.037896957 Force two-norm initial, final = 0.750982 0.640808 Force max component initial, final = 0.625605 0.526819 Final line search alpha, max atom move = 1.81025e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020859 | 0.020859 | 0.020859 | 0.0 | 81.76 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 6.16 Comm | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.13 Other | | 0.002275 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23873 -414.99741 -414.99741 285.17633 46.501838 131.48329 677.54387 -414.99741 0 23883 -415.01083 -415.01083 206.42106 190.70033 187.44944 241.1134 -415.01083 0 Loop time of 0.0396771 on 1 procs for 10 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.997413696 -415.010825834 -415.010825834 Force two-norm initial, final = 0.935273 0.446453 Force max component initial, final = 0.817757 0.290875 Final line search alpha, max atom move = 4.28878e-08 1.2475e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028098 | 0.028098 | 0.028098 | 0.0 | 70.82 Neigh | 0.0070276 | 0.0070276 | 0.0070276 | 0.0 | 17.71 Comm | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.11 Other | | 0.003112 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23883 -414.97527 -414.97527 327.04596 304.9891 166.31823 509.83054 -414.97527 0 23885 -414.97528 -414.97528 312.95646 290.92137 153.71264 494.23537 -414.97528 0 Loop time of 0.0208089 on 1 procs for 2 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.975274767 -414.975276403 -414.975276403 Force two-norm initial, final = 0.76663 0.739479 Force max component initial, final = 0.615463 0.596642 Final line search alpha, max atom move = 1.5984e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016345 | 0.016345 | 0.016345 | 0.0 | 78.55 Neigh | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 10.59 Comm | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001543 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23885 -414.9981 -414.9981 267.38261 294.78642 189.77103 317.59039 -414.9981 0 23886 -414.9981 -414.9981 267.38261 294.78642 189.77103 317.59039 -414.9981 0 Loop time of 0.0237181 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.998100211 -414.998100211 -414.998100211 Force two-norm initial, final = 0.586588 0.586588 Force max component initial, final = 0.3834 0.3834 Final line search alpha, max atom move = 2.48741e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020134 | 0.020134 | 0.020134 | 0.0 | 84.89 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 3.06 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.002153 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23886 -414.9679 -414.9679 377.77196 422.9344 140.29099 570.0905 -414.9679 0 23888 -414.9679 -414.9679 327.41187 370.37202 96.830316 515.03328 -414.9679 0 Loop time of 0.0274601 on 1 procs for 2 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967895601 -414.967903062 -414.967903062 Force two-norm initial, final = 0.898996 0.803386 Force max component initial, final = 0.688222 0.621777 Final line search alpha, max atom move = 1.53379e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022152 | 0.022152 | 0.022152 | 0.0 | 80.67 Neigh | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 7.22 Comm | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002446 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23888 -414.94062 -414.94062 396.6408 438.94038 22.943123 728.0389 -414.94062 0 23900 -414.94741 -414.94741 -279.04389 -149.78665 -761.3099 73.964882 -414.94741 0 23904 -414.94901 -414.94901 57.203631 101.42603 4.377842 65.807026 -414.94901 0 Loop time of 0.0560639 on 1 procs for 16 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.940619533 -414.949010282 -414.949010282 Force two-norm initial, final = 1.06412 0.18006 Force max component initial, final = 0.87896 0.122501 Final line search alpha, max atom move = 2.27025e-07 2.78107e-08 Iterations, force evaluations = 16 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038231 | 0.038231 | 0.038231 | 0.0 | 68.19 Neigh | 0.011478 | 0.011478 | 0.011478 | 0.0 | 20.47 Comm | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 3.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004302 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23904 -414.92862 -414.92862 81.027548 107.51755 -75.624681 211.18978 -414.92862 0 23905 -414.92862 -414.92862 81.027548 107.51755 -75.624681 211.18978 -414.92862 0 Loop time of 0.0151188 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928618273 -414.928618273 -414.928618273 Force two-norm initial, final = 0.325528 0.325528 Force max component initial, final = 0.255135 0.255135 Final line search alpha, max atom move = 7.47584e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012769 | 0.012769 | 0.012769 | 0.0 | 84.46 Neigh | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 5.05 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001145 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23905 -414.91345 -414.91345 77.293917 73.29668 -147.65009 306.23516 -414.91345 0 23948 -414.92032 -414.92032 22.818309 23.623308 20.539055 24.292564 -414.92032 0 Loop time of 0.0679231 on 1 procs for 43 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.91345453 -414.920321862 -414.920321862 Force two-norm initial, final = 0.443602 0.057071 Force max component initial, final = 0.369958 0.0293342 Final line search alpha, max atom move = 3.39515e-06 9.95942e-08 Iterations, force evaluations = 43 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042191 | 0.042191 | 0.042191 | 0.0 | 62.12 Neigh | 0.019055 | 0.019055 | 0.019055 | 0.0 | 28.05 Comm | 0.0025632 | 0.0025632 | 0.0025632 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004064 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 47 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23948 -414.91323 -414.91323 17.232113 4.5483941 -16.799834 63.94778 -414.91323 0 23949 -414.91323 -414.91323 17.232113 4.5483941 -16.799834 63.94778 -414.91323 0 Loop time of 0.0133371 on 1 procs for 1 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.91322819 -414.91322819 -414.91322819 Force two-norm initial, final = 0.0859682 0.0859682 Force max component initial, final = 0.0772838 0.0772838 Final line search alpha, max atom move = 9.87192e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011225 | 0.011225 | 0.011225 | 0.0 | 84.17 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 5.29 Comm | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.001011 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23949 -414.91414 -414.91414 21.131163 13.580388 -21.780272 71.593372 -414.91414 0 23950 -414.91414 -414.91414 21.131163 13.580388 -21.780272 71.593372 -414.91414 0 Loop time of 0.0139031 on 1 procs for 1 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914140706 -414.914140706 -414.914140706 Force two-norm initial, final = 0.0972194 0.0972194 Force max component initial, final = 0.0865239 0.0865239 Final line search alpha, max atom move = 8.81768e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011781 | 0.011781 | 0.011781 | 0.0 | 84.74 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 4.93 Comm | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.14 Other | | 0.001038 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23950 -414.92318 -414.92318 37.364413 54.710383 7.43964 49.943217 -414.92318 0 23951 -414.92318 -414.92318 37.364413 54.710383 7.43964 49.943217 -414.92318 0 Loop time of 0.0138791 on 1 procs for 1 steps with 116 atoms 115.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.923182815 -414.923182815 -414.923182815 Force two-norm initial, final = 0.0951257 0.0951257 Force max component initial, final = 0.06612 0.06612 Final line search alpha, max atom move = 1.15387e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011737 | 0.011737 | 0.011737 | 0.0 | 84.57 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 5.40 Comm | 0.000386 | 0.000386 | 0.000386 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.0009928 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23951 -414.93895 -414.93895 52.02919 103.61095 63.549135 -11.072517 -414.93895 0 23952 -414.93895 -414.93895 52.02919 103.61095 63.549135 -11.072517 -414.93895 0 Loop time of 0.0177891 on 1 procs for 1 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.938948085 -414.938948085 -414.938948085 Force two-norm initial, final = 0.152052 0.152052 Force max component initial, final = 0.125219 0.125219 Final line search alpha, max atom move = 3.04643e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015664 | 0.015664 | 0.015664 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.14 Other | | 0.001593 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23952 -414.95905 -414.95905 42.772139 121.13589 133.59636 -126.41583 -414.95905 0 23957 -414.95915 -414.95915 16.195023 19.305066 23.187203 6.0928015 -414.95915 0 Loop time of 0.020406 on 1 procs for 5 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.959046982 -414.959146772 -414.959146772 Force two-norm initial, final = 0.273984 0.0730642 Force max component initial, final = 0.161457 0.0280188 Final line search alpha, max atom move = 1.36148e-06 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016079 | 0.016079 | 0.016079 | 0.0 | 78.80 Neigh | 0.0022409 | 0.0022409 | 0.0022409 | 0.0 | 10.98 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001409 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23957 -414.98121 -414.98121 -32.488093 -25.49313 92.539461 -164.51061 -414.98121 0 23972 -414.98274 -414.98274 5.6777309 8.9848834 -54.329655 62.377964 -414.98274 0 Loop time of 0.0440378 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.981211555 -414.982744139 -414.982744139 Force two-norm initial, final = 0.257048 0.104464 Force max component initial, final = 0.198822 0.0754077 Final line search alpha, max atom move = 5.97424e-07 4.50504e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02986 | 0.02986 | 0.02986 | 0.0 | 67.81 Neigh | 0.0093846 | 0.0093846 | 0.0093846 | 0.0 | 21.31 Comm | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003168 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23972 -415.00685 -415.00685 -84.532516 -101.39631 4.3491071 -156.55034 -415.00685 0 23991 -415.00825 -415.00825 2.5362996 6.9215763 -3.4258474 4.1131698 -415.00825 0 Loop time of 0.032335 on 1 procs for 19 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.006854107 -415.008247275 -415.008247275 Force two-norm initial, final = 0.243643 0.0262415 Force max component initial, final = 0.189177 0.00836347 Final line search alpha, max atom move = 1.52588e-05 1.27616e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027274 | 0.027274 | 0.027274 | 0.0 | 84.35 Neigh | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 4.69 Comm | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.12 Other | | 0.002546 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23991 -415.03456 -415.03456 -116.95749 -136.87079 32.609889 -246.61157 -415.03456 0 24000 -415.03575 -415.03575 -31.718413 -5.4362887 -118.36313 28.644175 -415.03575 0 24009 -415.03592 -415.03592 30.782003 26.481024 39.928781 25.936204 -415.03592 0 Loop time of 0.054806 on 1 procs for 18 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.034562755 -415.035918332 -415.035918332 Force two-norm initial, final = 0.354026 0.0722491 Force max component initial, final = 0.297953 0.04822 Final line search alpha, max atom move = 1.14488e-06 5.52059e-08 Iterations, force evaluations = 18 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038044 | 0.038044 | 0.038044 | 0.0 | 69.42 Neigh | 0.010818 | 0.010818 | 0.010818 | 0.0 | 19.74 Comm | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.003878 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24009 -415.06343 -415.06343 -86.543283 -84.180269 48.706237 -224.15582 -415.06343 0 24014 -415.06371 -415.06371 -4.6664916 -1.4046115 -71.89987 59.305006 -415.06371 0 Loop time of 0.0270698 on 1 procs for 5 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.063425746 -415.063711827 -415.063711827 Force two-norm initial, final = 0.310383 0.14602 Force max component initial, final = 0.270753 0.0868054 Final line search alpha, max atom move = 4.39454e-07 3.8147e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02096 | 0.02096 | 0.02096 | 0.0 | 77.43 Neigh | 0.0031171 | 0.0031171 | 0.0031171 | 0.0 | 11.51 Comm | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002093 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24014 -415.08842 -415.08842 -100.34261 -53.878072 -88.362348 -158.78742 -415.08842 0 24022 -415.09198 -415.09198 65.384812 16.708324 75.305321 104.14079 -415.09198 0 Loop time of 0.031177 on 1 procs for 8 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088416273 -415.091979154 -415.091979154 Force two-norm initial, final = 0.281942 0.182177 Force max component initial, final = 0.191773 0.125772 Final line search alpha, max atom move = 2.51357e-07 3.16136e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022752 | 0.022752 | 0.022752 | 0.0 | 72.98 Neigh | 0.0050826 | 0.0050826 | 0.0050826 | 0.0 | 16.30 Comm | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002271 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24022 -415.11386 -415.11386 -23.403119 -6.0186893 31.869643 -96.060311 -415.11386 0 24030 -415.1161 -415.1161 42.975158 46.110314 73.130916 9.6842445 -415.1161 0 Loop time of 0.0258861 on 1 procs for 8 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113863131 -415.116099465 -415.116099465 Force two-norm initial, final = 0.160328 0.138086 Force max component initial, final = 0.11598 0.0882853 Final line search alpha, max atom move = 4.32088e-07 3.8147e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019899 | 0.019899 | 0.019899 | 0.0 | 76.87 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 12.47 Comm | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001918 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24030 -415.13191 -415.13191 -51.348135 0.63849548 16.233655 -170.91655 -415.13191 0 24040 -415.13324 -415.13324 37.000544 33.663651 33.559944 43.778037 -415.13324 0 Loop time of 0.0279169 on 1 procs for 10 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131909897 -415.133235313 -415.133235313 Force two-norm initial, final = 0.239716 0.0978808 Force max component initial, final = 0.20633 0.0528571 Final line search alpha, max atom move = 6.19715e-07 3.27564e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020361 | 0.020361 | 0.020361 | 0.0 | 72.93 Neigh | 0.0047953 | 0.0047953 | 0.0047953 | 0.0 | 17.18 Comm | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001818 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24040 -415.14173 -415.14173 -44.05857 -23.860132 -14.479435 -93.836145 -415.14173 0 24049 -415.14349 -415.14349 75.166262 38.885448 29.455524 157.15781 -415.14349 0 Loop time of 0.0349319 on 1 procs for 9 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141728794 -415.143494872 -415.143494872 Force two-norm initial, final = 0.144244 0.211456 Force max component initial, final = 0.113262 0.189715 Final line search alpha, max atom move = 2.01075e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025624 | 0.025624 | 0.025624 | 0.0 | 73.35 Neigh | 0.0055397 | 0.0055397 | 0.0055397 | 0.0 | 15.86 Comm | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.12 Other | | 0.002514 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24049 -415.14432 -415.14432 34.813164 12.146876 12.424967 79.867649 -415.14432 0 24050 -415.14432 -415.14432 34.813164 12.146876 12.424967 79.867649 -415.14432 0 Loop time of 0.0159252 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144324378 -415.144324378 -415.144324378 Force two-norm initial, final = 0.12142 0.12142 Force max component initial, final = 0.0963806 0.0963806 Final line search alpha, max atom move = 7.91591e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013583 | 0.013583 | 0.013583 | 0.0 | 85.29 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 4.61 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001156 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24050 -415.13629 -415.13629 50.42749 32.379395 34.670978 84.232097 -415.13629 0 24051 -415.13629 -415.13629 50.42749 32.379395 34.670978 84.232097 -415.13629 0 Loop time of 0.0226691 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13629405 -415.13629405 -415.13629405 Force two-norm initial, final = 0.141634 0.141634 Force max component initial, final = 0.101647 0.101647 Final line search alpha, max atom move = 3.75287e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019099 | 0.019099 | 0.019099 | 0.0 | 84.25 Neigh | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 4.09 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001996 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24051 -415.11971 -415.11971 101.98238 66.837103 83.017747 156.09228 -415.11971 0 24052 -415.11971 -415.11971 101.98238 66.837103 83.017747 156.09228 -415.11971 0 Loop time of 0.0180881 on 1 procs for 1 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119712025 -415.119712025 -415.119712025 Force two-norm initial, final = 0.253187 0.253187 Force max component initial, final = 0.188365 0.188365 Final line search alpha, max atom move = 1.01258e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015111 | 0.015111 | 0.015111 | 0.0 | 83.54 Neigh | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 6.27 Comm | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001341 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24052 -415.09509 -415.09509 161.21895 73.748709 135.45339 274.45474 -415.09509 0 24062 -415.0974 -415.0974 25.688272 37.360409 25.73287 13.971537 -415.0974 0 Loop time of 0.039644 on 1 procs for 10 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.095093074 -415.097397598 -415.097397598 Force two-norm initial, final = 0.413167 0.0802934 Force max component initial, final = 0.331199 0.0451002 Final line search alpha, max atom move = 9.07198e-07 4.09148e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028404 | 0.028404 | 0.028404 | 0.0 | 71.65 Neigh | 0.0068719 | 0.0068719 | 0.0068719 | 0.0 | 17.33 Comm | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002983 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24062 -415.06756 -415.06756 81.373917 18.82516 61.917862 163.37873 -415.06756 0 24063 -415.06756 -415.06756 81.373917 18.82516 61.917862 163.37873 -415.06756 0 Loop time of 0.0183542 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067555506 -415.067555506 -415.067555506 Force two-norm initial, final = 0.225351 0.225351 Force max component initial, final = 0.197201 0.197201 Final line search alpha, max atom move = 1.93442e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015326 | 0.015326 | 0.015326 | 0.0 | 83.50 Neigh | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 4.97 Comm | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001575 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24063 -415.03245 -415.03245 154.29101 25.686956 77.264694 359.92137 -415.03245 0 24064 -415.03245 -415.03245 154.29101 25.686956 77.264694 359.92137 -415.03245 0 Loop time of 0.016886 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032451721 -415.032451721 -415.032451721 Force two-norm initial, final = 0.470144 0.470144 Force max component initial, final = 0.434431 0.434431 Final line search alpha, max atom move = 4.39045e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014424 | 0.014424 | 0.014424 | 0.0 | 85.42 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 4.22 Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001273 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24064 -414.99491 -414.99491 260.81787 103.66888 69.748526 609.03619 -414.99491 0 24066 -414.99496 -414.99496 161.3384 18.259669 -13.613729 479.36925 -414.99496 0 Loop time of 0.0263429 on 1 procs for 2 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.994905606 -414.994962431 -414.994962431 Force two-norm initial, final = 0.790122 0.629854 Force max component initial, final = 0.735117 0.578625 Final line search alpha, max atom move = 1.64817e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021078 | 0.021078 | 0.021078 | 0.0 | 80.01 Neigh | 0.0022011 | 0.0022011 | 0.0022011 | 0.0 | 8.36 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002223 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24066 -414.95808 -414.95808 285.48466 144.65906 -45.267989 757.06293 -414.95808 0 24084 -414.97188 -414.97188 75.051503 73.398115 58.522217 93.234177 -414.97188 0 Loop time of 0.0471621 on 1 procs for 18 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.95808162 -414.971876561 -414.971876561 Force two-norm initial, final = 0.995787 0.180508 Force max component initial, final = 0.913912 0.112484 Final line search alpha, max atom move = 2.40007e-07 2.69969e-08 Iterations, force evaluations = 18 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031195 | 0.031195 | 0.031195 | 0.0 | 66.14 Neigh | 0.011048 | 0.011048 | 0.011048 | 0.0 | 23.43 Comm | 0.001739 | 0.001739 | 0.001739 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003147 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 25 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24084 -414.94408 -414.94408 173.29938 184.85012 2.4568818 332.59113 -414.94408 0 24085 -414.94408 -414.94408 173.29938 184.85012 2.4568818 332.59113 -414.94408 0 Loop time of 0.0152922 on 1 procs for 1 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.944082908 -414.944082908 -414.944082908 Force two-norm initial, final = 0.485032 0.485032 Force max component initial, final = 0.401712 0.401712 Final line search alpha, max atom move = 4.74805e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012931 | 0.012931 | 0.012931 | 0.0 | 84.56 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 4.76 Comm | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001191 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24085 -414.91961 -414.91961 227.52926 227.92109 -67.817089 522.48377 -414.91961 0 24086 -414.91961 -414.91961 227.52926 227.92109 -67.817089 522.48377 -414.91961 0 Loop time of 0.0164299 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.919606992 -414.919606992 -414.919606992 Force two-norm initial, final = 0.725441 0.725441 Force max component initial, final = 0.631069 0.631069 Final line search alpha, max atom move = 1.5112e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013945 | 0.013945 | 0.013945 | 0.0 | 84.87 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 4.44 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001267 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24086 -414.90007 -414.90007 241.932 211.01154 -139.33757 654.12202 -414.90007 0 24100 -414.90856 -414.90856 -112.6826 -139.34756 73.069444 -271.76968 -414.90856 0 24112 -414.9109 -414.9109 58.054179 -32.313213 132.35665 74.119097 -414.9109 0 Loop time of 0.0551591 on 1 procs for 26 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.900073292 -414.910898193 -414.910898193 Force two-norm initial, final = 0.883357 0.207201 Force max component initial, final = 0.790065 0.160086 Final line search alpha, max atom move = 2.14403e-07 3.43229e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036694 | 0.036694 | 0.036694 | 0.0 | 66.52 Neigh | 0.012648 | 0.012648 | 0.012648 | 0.0 | 22.93 Comm | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 3.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003696 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24112 -414.89975 -414.89975 59.808791 -52.292167 88.17384 143.5447 -414.89975 0 24115 -414.89979 -414.89979 35.366172 70.355139 26.725577 9.0177984 -414.89979 0 Loop time of 0.022439 on 1 procs for 3 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.899752704 -414.899788972 -414.899788972 Force two-norm initial, final = 0.237057 0.137285 Force max component initial, final = 0.173477 0.0850523 Final line search alpha, max atom move = 3.57992e-07 3.0448e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017667 | 0.017667 | 0.017667 | 0.0 | 78.73 Neigh | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 9.71 Comm | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001857 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24115 -414.89649 -414.89649 37.157872 65.357354 8.0990516 38.017211 -414.89649 0 24116 -414.89649 -414.89649 37.157872 65.357354 8.0990516 38.017211 -414.89649 0 Loop time of 0.0142879 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.896492354 -414.896492354 -414.896492354 Force two-norm initial, final = 0.141917 0.141917 Force max component initial, final = 0.0789897 0.0789897 Final line search alpha, max atom move = 4.82936e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012704 | 0.012704 | 0.012704 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001181 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24116 -414.90178 -414.90178 48.784513 92.512019 19.256603 34.584918 -414.90178 0 24117 -414.90178 -414.90178 48.784513 92.512019 19.256603 34.584918 -414.90178 0 Loop time of 0.019042 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.901776026 -414.901776026 -414.901776026 Force two-norm initial, final = 0.160923 0.160923 Force max component initial, final = 0.111808 0.111808 Final line search alpha, max atom move = 3.41182e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01659 | 0.01659 | 0.01659 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001892 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24117 -414.91495 -414.91495 63.815243 140.16525 57.717533 -6.4370575 -414.91495 0 24118 -414.91495 -414.91495 63.815243 140.16525 57.717533 -6.4370575 -414.91495 0 Loop time of 0.0179021 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914950155 -414.914950155 -414.914950155 Force two-norm initial, final = 0.20573 0.20573 Force max component initial, final = 0.169401 0.169401 Final line search alpha, max atom move = 2.25187e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015705 | 0.015705 | 0.015705 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001648 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24118 -414.93401 -414.93401 62.358401 173.18627 114.35734 -100.46841 -414.93401 0 24138 -414.93532 -414.93532 11.11792 39.173747 61.152217 -66.972205 -414.93532 0 Loop time of 0.0419121 on 1 procs for 20 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934006129 -414.93531739 -414.93531739 Force two-norm initial, final = 0.287732 0.125615 Force max component initial, final = 0.20931 0.0809576 Final line search alpha, max atom move = 4.00976e-07 3.24621e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028921 | 0.028921 | 0.028921 | 0.0 | 69.00 Neigh | 0.0084965 | 0.0084965 | 0.0084965 | 0.0 | 20.27 Comm | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.002943 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24138 -414.95724 -414.95724 -29.193769 16.901226 120.66649 -225.14903 -414.95724 0 24149 -414.95772 -414.95772 30.705155 13.721466 102.24522 -23.851221 -414.95772 0 Loop time of 0.031075 on 1 procs for 11 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.957242286 -414.95771679 -414.95771679 Force two-norm initial, final = 0.316458 0.131177 Force max component initial, final = 0.272135 0.123555 Final line search alpha, max atom move = 5.51677e-07 6.81623e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022281 | 0.022281 | 0.022281 | 0.0 | 71.70 Neigh | 0.0054231 | 0.0054231 | 0.0054231 | 0.0 | 17.45 Comm | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002195 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24149 -414.98167 -414.98167 -51.451345 -74.337325 157.45938 -237.47609 -414.98167 0 24164 -414.98245 -414.98245 96.301822 89.883345 163.40001 35.622105 -414.98245 0 Loop time of 0.0430658 on 1 procs for 15 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.981669898 -414.982447771 -414.982447771 Force two-norm initial, final = 0.362828 0.230652 Force max component initial, final = 0.286998 0.197388 Final line search alpha, max atom move = 1.30709e-07 2.58004e-08 Iterations, force evaluations = 15 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03072 | 0.03072 | 0.03072 | 0.0 | 71.33 Neigh | 0.0076838 | 0.0076838 | 0.0076838 | 0.0 | 17.84 Comm | 0.001559 | 0.001559 | 0.001559 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003063 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24164 -415.00839 -415.00839 -19.895264 -47.919069 204.94465 -216.71137 -415.00839 0 24167 -415.00854 -415.00854 48.511496 45.054705 54.854278 45.625506 -415.00854 0 Loop time of 0.0263369 on 1 procs for 3 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.008391276 -415.00854294 -415.00854294 Force two-norm initial, final = 0.376099 0.136317 Force max component initial, final = 0.261837 0.0662445 Final line search alpha, max atom move = 5.75851e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020915 | 0.020915 | 0.020915 | 0.0 | 79.41 Neigh | 0.002193 | 0.002193 | 0.002193 | 0.0 | 8.33 Comm | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002353 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24167 -415.03498 -415.03498 -74.516946 -88.692078 76.981816 -211.84057 -415.03498 0 24174 -415.03857 -415.03857 179.98195 186.72825 242.84976 110.36783 -415.03857 0 Loop time of 0.0329931 on 1 procs for 7 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.034975918 -415.03857038 -415.03857038 Force two-norm initial, final = 0.340796 0.400924 Force max component initial, final = 0.255925 0.293252 Final line search alpha, max atom move = 5.4876e-08 1.60925e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024686 | 0.024686 | 0.024686 | 0.0 | 74.82 Neigh | 0.0043521 | 0.0043521 | 0.0043521 | 0.0 | 13.19 Comm | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002811 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24174 -415.06626 -415.06626 75.91383 117.31985 241.92606 -131.50442 -415.06626 0 24178 -415.06666 -415.06666 109.2433 113.71981 114.35743 99.652664 -415.06666 0 Loop time of 0.0199618 on 1 procs for 4 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.066261628 -415.066660403 -415.066660403 Force two-norm initial, final = 0.386115 0.265484 Force max component initial, final = 0.292147 0.138049 Final line search alpha, max atom move = 1.0716e-07 1.47933e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016173 | 0.016173 | 0.016173 | 0.0 | 81.02 Neigh | 0.001682 | 0.001682 | 0.001682 | 0.0 | 8.43 Comm | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001503 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24178 -415.09019 -415.09019 25.33222 89.780222 92.035148 -105.81871 -415.09019 0 24200 -415.09869 -415.09869 -5.3061581 -55.480859 43.35263 -3.7902448 -415.09869 0 24202 -415.09871 -415.09871 20.918957 27.105845 15.526457 20.124567 -415.09871 0 Loop time of 0.0461121 on 1 procs for 24 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090186066 -415.098713674 -415.098713674 Force two-norm initial, final = 0.281179 0.0668526 Force max component initial, final = 0.127778 0.0327209 Final line search alpha, max atom move = 2.09008e-06 6.83892e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031906 | 0.031906 | 0.031906 | 0.0 | 69.19 Neigh | 0.0091922 | 0.0091922 | 0.0091922 | 0.0 | 19.93 Comm | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003269 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24202 -415.11953 -415.11953 -70.790741 -0.30996058 -29.975186 -182.08708 -415.11953 0 24210 -415.12061 -415.12061 12.282829 -53.219569 1.1601865 88.907868 -415.12061 0 Loop time of 0.0321989 on 1 procs for 8 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119528904 -415.120611019 -415.120611019 Force two-norm initial, final = 0.244808 0.137169 Force max component initial, final = 0.21984 0.10737 Final line search alpha, max atom move = 3.55285e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024393 | 0.024393 | 0.024393 | 0.0 | 75.76 Neigh | 0.0041099 | 0.0041099 | 0.0041099 | 0.0 | 12.76 Comm | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002592 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24210 -415.13472 -415.13472 -85.053473 -116.75987 -48.962607 -89.437937 -415.13472 0 24218 -415.13624 -415.13624 84.42398 136.30587 39.925199 77.040874 -415.13624 0 Loop time of 0.0320489 on 1 procs for 8 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134721309 -415.136241602 -415.136241602 Force two-norm initial, final = 0.205118 0.206818 Force max component initial, final = 0.140948 0.164534 Final line search alpha, max atom move = 2.31849e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027131 | 0.027131 | 0.027131 | 0.0 | 84.66 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 3.31 Comm | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002886 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24218 -415.14333 -415.14333 6.9441933 70.695806 8.4139361 -58.277162 -415.14333 0 24241 -415.14469 -415.14469 33.517469 38.909725 39.478995 22.163687 -415.14469 0 Loop time of 0.0590849 on 1 procs for 23 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143325228 -415.144692912 -415.144692912 Force two-norm initial, final = 0.131936 0.0815865 Force max component initial, final = 0.0853171 0.0476416 Final line search alpha, max atom move = 1.60141e-06 7.62939e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036765 | 0.036765 | 0.036765 | 0.0 | 62.22 Neigh | 0.015945 | 0.015945 | 0.015945 | 0.0 | 26.99 Comm | 0.002248 | 0.002248 | 0.002248 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.10 Other | | 0.004069 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24241 -415.14326 -415.14326 6.3059118 13.65057 45.174238 -39.907073 -415.14326 0 24264 -415.14446 -415.14446 43.320892 33.656662 -0.28592305 96.591939 -415.14446 0 Loop time of 0.0624969 on 1 procs for 23 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143262609 -415.144462352 -415.144462352 Force two-norm initial, final = 0.0859856 0.132357 Force max component initial, final = 0.0545131 0.116582 Final line search alpha, max atom move = 5.70517e-07 6.65123e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0403 | 0.0403 | 0.0403 | 0.0 | 64.48 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 24.45 Comm | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.09 Other | | 0.004537 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24264 -415.13422 -415.13422 65.428814 48.471104 42.24176 105.57358 -415.13422 0 24265 -415.13422 -415.13422 65.428814 48.471104 42.24176 105.57358 -415.13422 0 Loop time of 0.0168879 on 1 procs for 1 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134217741 -415.134217741 -415.134217741 Force two-norm initial, final = 0.156562 0.156562 Force max component initial, final = 0.127387 0.127387 Final line search alpha, max atom move = 2.99457e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013856 | 0.013856 | 0.013856 | 0.0 | 82.05 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 6.52 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001393 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24265 -415.11547 -415.11547 115.3617 66.528468 103.29652 176.2601 -415.11547 0 24267 -415.11547 -415.11547 -31.864529 -66.444931 -40.704808 11.556152 -415.11547 0 Loop time of 0.0252299 on 1 procs for 2 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.115472424 -415.115473541 -415.115473541 Force two-norm initial, final = 0.27049 0.122393 Force max component initial, final = 0.212679 0.0801866 Final line search alpha, max atom move = 5.60267e-07 4.49259e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020713 | 0.020713 | 0.020713 | 0.0 | 82.10 Neigh | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 6.31 Comm | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002168 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24267 -415.08893 -415.08893 22.922215 -73.737869 15.66376 126.84076 -415.08893 0 24279 -415.09075 -415.09075 17.11575 17.640717 17.46645 16.240082 -415.09075 0 Loop time of 0.0330079 on 1 procs for 12 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088931679 -415.09074772 -415.09074772 Force two-norm initial, final = 0.223754 0.0466716 Force max component initial, final = 0.153079 0.021295 Final line search alpha, max atom move = 2.74964e-06 5.85535e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024131 | 0.024131 | 0.024131 | 0.0 | 73.11 Neigh | 0.0051367 | 0.0051367 | 0.0051367 | 0.0 | 15.56 Comm | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002555 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24279 -415.05935 -415.05935 80.843992 13.773533 51.851853 176.90659 -415.05935 0 24281 -415.05936 -415.05936 -76.244887 -113.93807 -93.917826 -20.878763 -415.05936 0 Loop time of 0.024508 on 1 procs for 2 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059352397 -415.059356629 -415.059356629 Force two-norm initial, final = 0.243394 0.204601 Force max component initial, final = 0.213514 0.137543 Final line search alpha, max atom move = 2.63456e-07 3.62365e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019364 | 0.019364 | 0.019364 | 0.0 | 79.01 Neigh | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 8.85 Comm | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002179 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24281 -415.02391 -415.02391 15.690687 -63.653764 -84.339673 195.0655 -415.02391 0 24282 -415.02391 -415.02391 15.690687 -63.653764 -84.339673 195.0655 -415.02391 0 Loop time of 0.0216141 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.023908314 -415.023908314 -415.023908314 Force two-norm initial, final = 0.327471 0.327471 Force max component initial, final = 0.23548 0.23548 Final line search alpha, max atom move = 8.09982e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017933 | 0.017933 | 0.017933 | 0.0 | 82.97 Neigh | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 4.84 Comm | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001979 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24282 -414.98743 -414.98743 134.22446 49.475198 -102.52122 455.71939 -414.98743 0 24300 -414.98745 -414.98745 110.1704 29.057154 -116.18335 417.63741 -414.98745 0 24374 -414.98745 -414.98745 110.04664 28.953965 -116.24809 417.43406 -414.98745 0 Loop time of 0.249631 on 1 procs for 92 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -414.987425313 -414.987453963 -414.987453963 Force two-norm initial, final = 0.636966 0.599154 Force max component initial, final = 0.550138 0.503918 Final line search alpha, max atom move = 0.00992226 0.005 Iterations, force evaluations = 92 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14418 | 0.14418 | 0.14418 | 0.0 | 57.76 Neigh | 0.079729 | 0.079729 | 0.079729 | 0.0 | 31.94 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 4.02 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.07 Other | | 0.0155 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 184 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24374 -415.0129 -415.0129 47.458657 23.366165 -91.781854 210.79166 -415.0129 0 24375 -415.0129 -415.0129 47.458657 23.366165 -91.781854 210.79166 -415.0129 0 Loop time of 0.018399 on 1 procs for 1 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.012903039 -415.012903039 -415.012903039 Force two-norm initial, final = 0.359359 0.359359 Force max component initial, final = 0.254473 0.254473 Final line search alpha, max atom move = 7.49528e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015648 | 0.015648 | 0.015648 | 0.0 | 85.05 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.93 Comm | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001491 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24375 -414.98202 -414.98202 149.89333 135.33703 -142.91236 457.25531 -414.98202 0 24390 -414.99213 -414.99213 48.160673 -113.74497 242.46937 15.757622 -414.99213 0 Loop time of 0.037323 on 1 procs for 15 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.982024912 -414.992134423 -414.992134423 Force two-norm initial, final = 0.677448 0.337438 Force max component initial, final = 0.552011 0.293094 Final line search alpha, max atom move = 6.45377e-08 1.89156e-08 Iterations, force evaluations = 15 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027541 | 0.027541 | 0.027541 | 0.0 | 73.79 Neigh | 0.0058308 | 0.0058308 | 0.0058308 | 0.0 | 15.62 Comm | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.002686 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24390 -414.9685 -414.9685 100.81067 -62.552632 160.67492 204.30971 -414.9685 0 24392 -414.9685 -414.9685 13.746587 -117.58642 59.490403 99.335774 -414.9685 0 Loop time of 0.0267448 on 1 procs for 2 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.968499528 -414.968500961 -414.968500961 Force two-norm initial, final = 0.353206 0.245472 Force max component initial, final = 0.246736 0.142025 Final line search alpha, max atom move = 1.34297e-07 1.90735e-08 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021234 | 0.021234 | 0.021234 | 0.0 | 79.39 Neigh | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 8.39 Comm | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.00234 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24392 -414.94872 -414.94872 21.010551 -139.0878 -33.893621 236.01308 -414.94872 0 24393 -414.94872 -414.94872 21.010551 -139.0878 -33.893621 236.01308 -414.94872 0 Loop time of 0.022577 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.948719098 -414.948719098 -414.948719098 Force two-norm initial, final = 0.377693 0.377693 Force max component initial, final = 0.285057 0.285057 Final line search alpha, max atom move = 6.69111e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018707 | 0.018707 | 0.018707 | 0.0 | 82.86 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 4.78 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.00208 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24393 -414.93465 -414.93465 6.550228 -193.54199 -116.93033 330.123 -414.93465 0 24400 -414.9386 -414.9386 115.05918 118.86913 117.66251 108.64589 -414.9386 0 24407 -414.94025 -414.94025 88.825985 -33.595723 51.962262 248.11142 -414.94025 0 Loop time of 0.032814 on 1 procs for 14 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934652139 -414.940254843 -414.940254843 Force two-norm initial, final = 0.521385 0.322489 Force max component initial, final = 0.398723 0.299562 Final line search alpha, max atom move = 6.09923e-08 1.8271e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02257 | 0.02257 | 0.02257 | 0.0 | 68.78 Neigh | 0.0067847 | 0.0067847 | 0.0067847 | 0.0 | 20.68 Comm | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002196 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24407 -414.93388 -414.93388 80.35762 -65.751401 3.7555478 303.06871 -414.93388 0 24408 -414.93388 -414.93388 80.35762 -65.751401 3.7555478 303.06871 -414.93388 0 Loop time of 0.0153482 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.933879588 -414.933879588 -414.933879588 Force two-norm initial, final = 0.387481 0.387481 Force max component initial, final = 0.366068 0.366068 Final line search alpha, max atom move = 5.21037e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013025 | 0.013025 | 0.013025 | 0.0 | 84.86 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 4.43 Comm | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.00118 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24408 -414.9354 -414.9354 98.329235 -52.528517 1.4956805 346.02054 -414.9354 0 24431 -414.93909 -414.93909 25.588867 24.644486 27.803872 24.318242 -414.93909 0 Loop time of 0.057117 on 1 procs for 23 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.93540169 -414.939087855 -414.939087855 Force two-norm initial, final = 0.434898 0.0725309 Force max component initial, final = 0.417948 0.0336015 Final line search alpha, max atom move = 1.59657e-06 5.36473e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036836 | 0.036836 | 0.036836 | 0.0 | 64.49 Neigh | 0.013928 | 0.013928 | 0.013928 | 0.0 | 24.39 Comm | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004165 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24431 -414.94845 -414.94845 54.829253 76.106721 69.233394 19.147643 -414.94845 0 24432 -414.94845 -414.94845 54.829253 76.106721 69.233394 19.147643 -414.94845 0 Loop time of 0.0174818 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.948447117 -414.948447117 -414.948447117 Force two-norm initial, final = 0.136299 0.136299 Force max component initial, final = 0.0919566 0.0919566 Final line search alpha, max atom move = 4.14836e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015389 | 0.015389 | 0.015389 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.14 Other | | 0.001583 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24432 -414.96413 -414.96413 87.865803 139.90073 143.18605 -19.489375 -414.96413 0 24463 -414.96515 -414.96515 68.337045 119.30453 8.7506282 76.955978 -414.96515 0 Loop time of 0.059103 on 1 procs for 31 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.96413278 -414.965150527 -414.965150527 Force two-norm initial, final = 0.250339 0.172968 Force max component initial, final = 0.173006 0.144146 Final line search alpha, max atom move = 3.75432e-07 5.41171e-08 Iterations, force evaluations = 31 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0453 | 0.0453 | 0.0453 | 0.0 | 76.65 Neigh | 0.0069029 | 0.0069029 | 0.0069029 | 0.0 | 11.68 Comm | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.10 Other | | 0.004827 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24463 -414.98539 -414.98539 83.891669 157.23931 99.807995 -5.3722938 -414.98539 0 24464 -414.98539 -414.98539 83.891669 157.23931 99.807995 -5.3722938 -414.98539 0 Loop time of 0.0134931 on 1 procs for 1 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.985386218 -414.985386218 -414.985386218 Force two-norm initial, final = 0.226692 0.226692 Force max component initial, final = 0.189977 0.189977 Final line search alpha, max atom move = 2.00797e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01205 | 0.01205 | 0.01205 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.09 Other | | 0.001051 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24464 -415.00762 -415.00762 53.715089 125.71795 185.59931 -150.17199 -415.00762 0 24472 -415.00817 -415.00817 33.883493 42.045563 49.015017 10.5899 -415.00817 0 Loop time of 0.0284369 on 1 procs for 8 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.007620975 -415.008172278 -415.008172278 Force two-norm initial, final = 0.33375 0.0842898 Force max component initial, final = 0.224242 0.0592066 Final line search alpha, max atom move = 1.22929e-06 7.27819e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021224 | 0.021224 | 0.021224 | 0.0 | 74.63 Neigh | 0.0041132 | 0.0041132 | 0.0041132 | 0.0 | 14.46 Comm | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002132 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24472 -415.03174 -415.03174 -46.057562 -64.467619 115.55324 -189.2583 -415.03174 0 24482 -415.03263 -415.03263 -0.18163201 -4.3474806 -24.923518 28.726102 -415.03263 0 Loop time of 0.0348549 on 1 procs for 10 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.031738951 -415.032627332 -415.032627332 Force two-norm initial, final = 0.288434 0.0581361 Force max component initial, final = 0.228659 0.0347145 Final line search alpha, max atom move = 2.55183e-06 8.85856e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02429 | 0.02429 | 0.02429 | 0.0 | 69.69 Neigh | 0.0067048 | 0.0067048 | 0.0067048 | 0.0 | 19.24 Comm | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.0026 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24482 -415.05755 -415.05755 -114.67961 -150.92672 11.451523 -204.56363 -415.05755 0 24493 -415.05886 -415.05886 147.95759 158.09721 146.57975 139.19581 -415.05886 0 Loop time of 0.0397751 on 1 procs for 11 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.057545128 -415.058856088 -415.058856088 Force two-norm initial, final = 0.31759 0.31296 Force max component initial, final = 0.247123 0.190958 Final line search alpha, max atom move = 9.52595e-08 1.81906e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029869 | 0.029869 | 0.029869 | 0.0 | 75.09 Neigh | 0.0054252 | 0.0054252 | 0.0054252 | 0.0 | 13.64 Comm | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.00311 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24493 -415.08448 -415.08448 30.984052 40.111499 148.74964 -95.908981 -415.08448 0 24498 -415.08463 -415.08463 55.18165 65.372331 89.636469 10.536149 -415.08463 0 Loop time of 0.0249991 on 1 procs for 5 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.084480702 -415.084633986 -415.084633986 Force two-norm initial, final = 0.232781 0.155124 Force max component initial, final = 0.179624 0.108221 Final line search alpha, max atom move = 3.5249e-07 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020669 | 0.020669 | 0.020669 | 0.0 | 82.68 Neigh | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 5.62 Comm | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.002147 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24498 -415.10688 -415.10688 -44.030118 0.46522194 62.033419 -194.589 -415.10688 0 24500 -415.10711 -415.10711 82.448264 86.630131 95.005971 65.70869 -415.10711 0 24501 -415.10711 -415.10711 82.448264 86.630131 95.005971 65.70869 -415.10711 0 Loop time of 0.0199311 on 1 procs for 3 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106884344 -415.107111276 -415.107111276 Force two-norm initial, final = 0.284345 0.224224 Force max component initial, final = 0.23497 0.114688 Final line search alpha, max atom move = 1.66308e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017026 | 0.017026 | 0.017026 | 0.0 | 85.43 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 3.59 Comm | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 2.86 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001588 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24501 -415.12374 -415.12374 -4.0108572 48.072863 44.049968 -104.1554 -415.12374 0 24516 -415.13091 -415.13091 -87.539614 -99.542745 -62.439723 -100.63637 -415.13091 0 Loop time of 0.040741 on 1 procs for 15 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12373531 -415.130913472 -415.130913472 Force two-norm initial, final = 0.245684 0.191396 Force max component initial, final = 0.125747 0.12152 Final line search alpha, max atom move = 3.76685e-07 4.57746e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027722 | 0.027722 | 0.027722 | 0.0 | 68.04 Neigh | 0.0088041 | 0.0088041 | 0.0088041 | 0.0 | 21.61 Comm | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002769 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24516 -415.14332 -415.14332 -174.54149 -139.03987 -128.50163 -256.08298 -415.14332 0 24522 -415.14427 -415.14427 -129.82462 -156.21668 -168.07364 -65.183546 -415.14427 0 Loop time of 0.029933 on 1 procs for 6 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143323785 -415.144265111 -415.144265111 Force two-norm initial, final = 0.389954 0.292612 Force max component initial, final = 0.309169 0.202875 Final line search alpha, max atom move = 1.49891e-07 3.04091e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022298 | 0.022298 | 0.022298 | 0.0 | 74.49 Neigh | 0.0043943 | 0.0043943 | 0.0043943 | 0.0 | 14.68 Comm | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002251 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24522 -415.14908 -415.14908 -190.20856 -182.06937 -219.07628 -169.48003 -415.14908 0 24525 -415.14916 -415.14916 41.24522 32.946361 73.613323 17.175978 -415.14916 0 Loop time of 0.02402 on 1 procs for 3 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149083442 -415.149162372 -415.149162372 Force two-norm initial, final = 0.403751 0.113079 Force max component initial, final = 0.264466 0.0888569 Final line search alpha, max atom move = 6.61919e-07 5.8816e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019157 | 0.019157 | 0.019157 | 0.0 | 79.75 Neigh | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 8.95 Comm | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.14 Other | | 0.00195 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24525 -415.14528 -415.14528 33.370452 51.940848 58.078882 -9.9083749 -415.14528 0 24526 -415.14528 -415.14528 33.370452 51.940848 58.078882 -9.9083749 -415.14528 0 Loop time of 0.0163388 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145276486 -415.145276486 -415.145276486 Force two-norm initial, final = 0.110073 0.110073 Force max component initial, final = 0.0700904 0.0700904 Final line search alpha, max atom move = 5.44254e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014566 | 0.014566 | 0.014566 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.00133 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24526 -415.13273 -415.13273 76.051472 108.52578 78.216641 41.411996 -415.13273 0 24527 -415.13273 -415.13273 76.051472 108.52578 78.216641 41.411996 -415.13273 0 Loop time of 0.0208161 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132726577 -415.132726577 -415.132726577 Force two-norm initial, final = 0.18059 0.18059 Force max component initial, final = 0.13097 0.13097 Final line search alpha, max atom move = 2.91264e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018293 | 0.018293 | 0.018293 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001889 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24527 -415.11184 -415.11184 138.62212 154.11321 115.91484 145.8383 -415.11184 0 24528 -415.11184 -415.11184 138.62212 154.11321 115.91484 145.8383 -415.11184 0 Loop time of 0.0239968 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.11184085 -415.11184085 -415.11184085 Force two-norm initial, final = 0.30884 0.30884 Force max component initial, final = 0.185986 0.185986 Final line search alpha, max atom move = 1.02553e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020071 | 0.020071 | 0.020071 | 0.0 | 83.64 Neigh | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 4.59 Comm | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002111 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24528 -415.08297 -415.08297 195.52733 149.99184 151.66184 284.92831 -415.08297 0 24529 -415.08297 -415.08297 195.52733 149.99184 151.66184 284.92831 -415.08297 0 Loop time of 0.016933 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.082972906 -415.082972906 -415.082972906 Force two-norm initial, final = 0.459333 0.459333 Force max component initial, final = 0.343855 0.343855 Final line search alpha, max atom move = 5.54695e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014052 | 0.014052 | 0.014052 | 0.0 | 82.99 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 6.24 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.00132 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24529 -415.04688 -415.04688 245.40422 107.15988 173.43476 455.61803 -415.04688 0 24532 -415.04695 -415.04695 116.49119 185.58153 153.79676 10.095266 -415.04695 0 Loop time of 0.027761 on 1 procs for 3 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046875417 -415.046949196 -415.046949196 Force two-norm initial, final = 0.648383 0.37413 Force max component initial, final = 0.549846 0.224082 Final line search alpha, max atom move = 4.42531e-08 9.9163e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021998 | 0.021998 | 0.021998 | 0.0 | 79.24 Neigh | 0.002583 | 0.002583 | 0.002583 | 0.0 | 9.30 Comm | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.12 Other | | 0.0023 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24532 -415.00563 -415.00563 184.30763 165.9275 158.22711 228.76827 -415.00563 0 24533 -415.00563 -415.00563 184.30763 165.9275 158.22711 228.76827 -415.00563 0 Loop time of 0.0187609 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.00563486 -415.00563486 -415.00563486 Force two-norm initial, final = 0.510405 0.510405 Force max component initial, final = 0.276135 0.276135 Final line search alpha, max atom move = 3.45365e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015524 | 0.015524 | 0.015524 | 0.0 | 82.75 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 5.99 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001547 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24533 -414.96192 -414.96192 291.4096 223.93472 147.25973 503.03436 -414.96192 0 24534 -414.96192 -414.96192 291.4096 223.93472 147.25973 503.03436 -414.96192 0 Loop time of 0.025331 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.961924452 -414.961924452 -414.961924452 Force two-norm initial, final = 0.815509 0.815509 Force max component initial, final = 0.607189 0.607189 Final line search alpha, max atom move = 1.57064e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021139 | 0.021139 | 0.021139 | 0.0 | 83.45 Neigh | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 4.29 Comm | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.002331 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24534 -414.91932 -414.91932 425.08395 344.62529 120.85301 809.77355 -414.91932 0 24552 -414.94832 -414.94832 63.360002 52.897196 52.212738 84.970073 -414.94832 0 Loop time of 0.041368 on 1 procs for 18 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.919323503 -414.948317766 -414.948317766 Force two-norm initial, final = 1.20695 0.175779 Force max component initial, final = 0.977439 0.102546 Final line search alpha, max atom move = 3.19802e-07 3.27945e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028108 | 0.028108 | 0.028108 | 0.0 | 67.95 Neigh | 0.0088639 | 0.0088639 | 0.0088639 | 0.0 | 21.43 Comm | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002885 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24552 -414.92015 -414.92015 178.83328 175.79076 14.743862 345.96522 -414.92015 0 24553 -414.92015 -414.92015 178.83328 175.79076 14.743862 345.96522 -414.92015 0 Loop time of 0.021055 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920145159 -414.920145159 -414.920145159 Force two-norm initial, final = 0.500416 0.500416 Force max component initial, final = 0.417943 0.417943 Final line search alpha, max atom move = 4.56365e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017745 | 0.017745 | 0.017745 | 0.0 | 84.28 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 3.46 Comm | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001945 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24553 -414.89569 -414.89569 256.40727 239.43194 -29.023537 558.8134 -414.89569 0 24588 -414.90622 -414.90622 53.905888 61.567192 59.569156 40.581316 -414.90622 0 Loop time of 0.062675 on 1 procs for 35 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.895687399 -414.90622088 -414.90622088 Force two-norm initial, final = 0.772039 0.136966 Force max component initial, final = 0.675075 0.0744177 Final line search alpha, max atom move = 4.78147e-07 3.55826e-08 Iterations, force evaluations = 35 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041224 | 0.041224 | 0.041224 | 0.0 | 65.77 Neigh | 0.015098 | 0.015098 | 0.015098 | 0.0 | 24.09 Comm | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.003974 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 39 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24588 -414.89012 -414.89012 100.30118 86.97647 30.731185 183.19589 -414.89012 0 24600 -414.89161 -414.89161 -73.877549 0.59292914 -141.69708 -80.528498 -414.89161 0 24608 -414.8921 -414.8921 17.375476 -34.469962 7.3979129 79.198476 -414.8921 0 Loop time of 0.0432529 on 1 procs for 20 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89012298 -414.892104275 -414.892104275 Force two-norm initial, final = 0.261526 0.117714 Force max component initial, final = 0.221446 0.0957346 Final line search alpha, max atom move = 7.96932e-07 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031686 | 0.031686 | 0.031686 | 0.0 | 73.26 Neigh | 0.0068586 | 0.0068586 | 0.0068586 | 0.0 | 15.86 Comm | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.00316 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24608 -414.88215 -414.88215 40.724025 -29.435028 -9.634087 161.24119 -414.88215 0 24609 -414.88215 -414.88215 40.724025 -29.435028 -9.634087 161.24119 -414.88215 0 Loop time of 0.0219948 on 1 procs for 1 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.882152187 -414.882152187 -414.882152187 Force two-norm initial, final = 0.209822 0.209822 Force max component initial, final = 0.194947 0.194947 Final line search alpha, max atom move = 1.95679e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018214 | 0.018214 | 0.018214 | 0.0 | 82.81 Neigh | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 4.71 Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.002061 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24609 -414.87948 -414.87948 48.506939 -23.4448 -16.854268 185.81988 -414.87948 0 24610 -414.87948 -414.87948 48.506939 -23.4448 -16.854268 185.81988 -414.87948 0 Loop time of 0.020195 on 1 procs for 1 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87948195 -414.87948195 -414.87948195 Force two-norm initial, final = 0.239128 0.239128 Force max component initial, final = 0.224664 0.224664 Final line search alpha, max atom move = 1.69796e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016645 | 0.016645 | 0.016645 | 0.0 | 82.42 Neigh | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 5.17 Comm | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001841 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24610 -414.88482 -414.88482 46.961669 -4.534089 -13.0875 158.5066 -414.88482 0 24612 -414.88482 -414.88482 20.168592 -24.892064 -31.95046 117.3483 -414.88482 0 Loop time of 0.02 on 1 procs for 2 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88481587 -414.884824105 -414.884824105 Force two-norm initial, final = 0.204265 0.16508 Force max component initial, final = 0.191641 0.141878 Final line search alpha, max atom move = 2.68871e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01604 | 0.01604 | 0.01604 | 0.0 | 80.20 Neigh | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 8.59 Comm | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001593 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24612 -414.89733 -414.89733 3.9269107 -4.2958196 -18.173624 34.250175 -414.89733 0 24613 -414.89733 -414.89733 3.9269107 -4.2958196 -18.173624 34.250175 -414.89733 0 Loop time of 0.017622 on 1 procs for 1 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.897333902 -414.897333902 -414.897333902 Force two-norm initial, final = 0.0720954 0.0720954 Force max component initial, final = 0.0414114 0.0414114 Final line search alpha, max atom move = 1.84234e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014807 | 0.014807 | 0.014807 | 0.0 | 84.02 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.13 Comm | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001541 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24613 -414.91495 -414.91495 -37.4736 -8.5462867 3.7746802 -107.64919 -414.91495 0 24615 -414.91497 -414.91497 41.242456 57.714247 62.901625 3.1114957 -414.91497 0 Loop time of 0.016674 on 1 procs for 2 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914949269 -414.9149735 -414.9149735 Force two-norm initial, final = 0.141382 0.116554 Force max component initial, final = 0.130157 0.0760449 Final line search alpha, max atom move = 4.84854e-07 3.68707e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013447 | 0.013447 | 0.013447 | 0.0 | 80.64 Neigh | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 8.63 Comm | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.21 Other | | 0.001229 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24615 -414.93546 -414.93546 -33.577996 4.8531668 89.228993 -194.81615 -414.93546 0 24617 -414.93549 -414.93549 73.305708 84.487043 92.1117 43.318382 -414.93549 0 Loop time of 0.0148151 on 1 procs for 2 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.935462093 -414.93549498 -414.93549498 Force two-norm initial, final = 0.276593 0.18682 Force max component initial, final = 0.235524 0.111325 Final line search alpha, max atom move = 2.59549e-07 2.88944e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012466 | 0.012466 | 0.012466 | 0.0 | 84.14 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 4.98 Comm | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001127 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24617 -414.95754 -414.95754 -34.100839 -23.372466 119.18152 -198.11157 -414.95754 0 24636 -414.96124 -414.96124 55.094842 -11.278274 57.702906 118.8599 -414.96124 0 Loop time of 0.0429969 on 1 procs for 19 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.957539934 -414.961235709 -414.961235709 Force two-norm initial, final = 0.326586 0.162088 Force max component initial, final = 0.239469 0.143711 Final line search alpha, max atom move = 2.3248e-07 3.34099e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0291 | 0.0291 | 0.0291 | 0.0 | 67.68 Neigh | 0.0091677 | 0.0091677 | 0.0091677 | 0.0 | 21.32 Comm | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.003052 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24636 -414.98802 -414.98802 -77.281255 -155.05339 82.432992 -159.22336 -414.98802 0 24644 -414.98923 -414.98923 13.258468 -20.366983 -52.408388 112.55077 -414.98923 0 Loop time of 0.0274651 on 1 procs for 8 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.988017255 -414.989227604 -414.989227604 Force two-norm initial, final = 0.301742 0.158844 Force max component initial, final = 0.192408 0.136037 Final line search alpha, max atom move = 3.10317e-07 4.22146e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020608 | 0.020608 | 0.020608 | 0.0 | 75.03 Neigh | 0.003849 | 0.003849 | 0.003849 | 0.0 | 14.01 Comm | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.00204 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24644 -415.0189 -415.0189 -115.43374 -141.28832 -37.016567 -167.99632 -415.0189 0 24653 -415.0211 -415.0211 39.930452 44.273537 35.589547 39.928273 -415.0211 0 Loop time of 0.0316911 on 1 procs for 9 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.018903468 -415.021096206 -415.021096206 Force two-norm initial, final = 0.291381 0.10343 Force max component initial, final = 0.202971 0.0534829 Final line search alpha, max atom move = 5.21075e-07 2.78686e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024539 | 0.024539 | 0.024539 | 0.0 | 77.43 Neigh | 0.0035765 | 0.0035765 | 0.0035765 | 0.0 | 11.29 Comm | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002556 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24653 -415.05228 -415.05228 -59.795431 0.44111642 37.556309 -217.38372 -415.05228 0 24655 -415.05246 -415.05246 87.685174 112.0186 127.18138 23.855534 -415.05246 0 Loop time of 0.020998 on 1 procs for 2 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052275259 -415.052456089 -415.052456089 Force two-norm initial, final = 0.283522 0.228451 Force max component initial, final = 0.262563 0.153576 Final line search alpha, max atom move = 2.14306e-07 3.29122e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017515 | 0.017515 | 0.017515 | 0.0 | 83.41 Neigh | 0.001035 | 0.001035 | 0.001035 | 0.0 | 4.93 Comm | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001783 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24655 -415.07924 -415.07924 9.5750973 110.12634 113.43729 -194.83834 -415.07924 0 24674 -415.08508 -415.08508 73.233322 36.829162 33.982048 148.88876 -415.08508 0 Loop time of 0.0561409 on 1 procs for 19 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.079243801 -415.085082328 -415.085082328 Force two-norm initial, final = 0.343274 0.202765 Force max component initial, final = 0.235284 0.179878 Final line search alpha, max atom move = 1.76432e-07 3.17364e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037158 | 0.037158 | 0.037158 | 0.0 | 66.19 Neigh | 0.012523 | 0.012523 | 0.012523 | 0.0 | 22.31 Comm | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.004311 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24674 -415.10803 -415.10803 -14.63157 17.110874 2.1090261 -63.11461 -415.10803 0 24700 -415.11194 -415.11194 -67.139913 -64.432939 -61.138965 -75.847835 -415.11194 0 24703 -415.11197 -415.11197 36.551238 50.786677 52.566021 6.3010169 -415.11197 0 Loop time of 0.0820122 on 1 procs for 29 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108030283 -415.111967671 -415.111967671 Force two-norm initial, final = 0.149659 0.0985179 Force max component initial, final = 0.0762 0.0634561 Final line search alpha, max atom move = 5.91206e-07 3.75156e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049561 | 0.049561 | 0.049561 | 0.0 | 60.43 Neigh | 0.023347 | 0.023347 | 0.023347 | 0.0 | 28.47 Comm | 0.0032625 | 0.0032625 | 0.0032625 | 0.0 | 3.98 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.005754 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24703 -415.1302 -415.1302 -71.854216 -23.406568 13.306275 -205.46235 -415.1302 0 24742 -415.13174 -415.13174 103.30041 57.262384 157.82725 94.811589 -415.13174 0 Loop time of 0.0778461 on 1 procs for 39 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130197034 -415.131736649 -415.131736649 Force two-norm initial, final = 0.259856 0.233918 Force max component initial, final = 0.24801 0.190462 Final line search alpha, max atom move = 1.16565e-07 2.22012e-08 Iterations, force evaluations = 39 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054184 | 0.054184 | 0.054184 | 0.0 | 69.60 Neigh | 0.014818 | 0.014818 | 0.014818 | 0.0 | 19.03 Comm | 0.002826 | 0.002826 | 0.002826 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005953 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24742 -415.14254 -415.14254 5.4048956 -37.746369 133.56786 -79.606808 -415.14254 0 24751 -415.14293 -415.14293 20.172447 12.217947 10.050399 38.248996 -415.14293 0 Loop time of 0.0274341 on 1 procs for 9 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142537368 -415.14292551 -415.14292551 Force two-norm initial, final = 0.201698 0.060323 Force max component initial, final = 0.161181 0.0461643 Final line search alpha, max atom move = 1.76782e-06 8.161e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019829 | 0.019829 | 0.019829 | 0.0 | 72.28 Neigh | 0.0045352 | 0.0045352 | 0.0045352 | 0.0 | 16.53 Comm | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.00208 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24751 -415.14518 -415.14518 -32.194057 -52.074002 20.48644 -64.994609 -415.14518 0 24754 -415.14521 -415.14521 26.530715 17.773735 48.843378 12.975031 -415.14521 0 Loop time of 0.0198679 on 1 procs for 3 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145184995 -415.145207129 -415.145207129 Force two-norm initial, final = 0.114575 0.0812325 Force max component initial, final = 0.0784284 0.0589323 Final line search alpha, max atom move = 1.2946e-06 7.62939e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016968 | 0.016968 | 0.016968 | 0.0 | 85.41 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.55 Comm | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.00161 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24754 -415.13864 -415.13864 30.80176 1.6514329 97.306393 -6.5525447 -415.13864 0 24755 -415.13864 -415.13864 30.80176 1.6514329 97.306393 -6.5525447 -415.13864 0 Loop time of 0.0132029 on 1 procs for 1 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138641945 -415.138641945 -415.138641945 Force two-norm initial, final = 0.126134 0.126134 Force max component initial, final = 0.117409 0.117409 Final line search alpha, max atom move = 6.49812e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01181 | 0.01181 | 0.01181 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.00103 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24755 -415.12373 -415.12373 72.696158 7.7333767 166.79124 43.563858 -415.12373 0 24756 -415.12373 -415.12373 72.696158 7.7333767 166.79124 43.563858 -415.12373 0 Loop time of 0.0188 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123729993 -415.123729993 -415.123729993 Force two-norm initial, final = 0.213924 0.213924 Force max component initial, final = 0.201249 0.201249 Final line search alpha, max atom move = 1.89551e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016463 | 0.016463 | 0.016463 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.17 Other | | 0.001776 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24756 -415.10121 -415.10121 130.48891 9.8658941 233.63883 147.962 -415.10121 0 24758 -415.10122 -415.10122 52.561433 -51.751825 140.8797 68.55643 -415.10122 0 Loop time of 0.018872 on 1 procs for 2 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101212691 -415.101218402 -415.101218402 Force two-norm initial, final = 0.346318 0.219273 Force max component initial, final = 0.281907 0.169992 Final line search alpha, max atom move = 2.24405e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016556 | 0.016556 | 0.016556 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001776 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24758 -415.07237 -415.07237 125.44921 -35.586605 187.22193 224.71232 -415.07237 0 24770 -415.07442 -415.07442 40.714115 11.993122 39.393933 70.755289 -415.07442 0 Loop time of 0.040642 on 1 procs for 12 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.072367116 -415.074420564 -415.074420564 Force two-norm initial, final = 0.390298 0.107336 Force max component initial, final = 0.271165 0.0853797 Final line search alpha, max atom move = 6.93575e-07 5.92172e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028846 | 0.028846 | 0.028846 | 0.0 | 70.98 Neigh | 0.0071151 | 0.0071151 | 0.0071151 | 0.0 | 17.51 Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003228 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24770 -415.04349 -415.04349 140.91316 90.687485 53.49753 278.55445 -415.04349 0 24771 -415.04349 -415.04349 140.91316 90.687485 53.49753 278.55445 -415.04349 0 Loop time of 0.0222969 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.043494286 -415.043494286 -415.043494286 Force two-norm initial, final = 0.376093 0.376093 Force max component initial, final = 0.33619 0.33619 Final line search alpha, max atom move = 5.67343e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018514 | 0.018514 | 0.018514 | 0.0 | 83.03 Neigh | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 4.86 Comm | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002017 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24771 -415.01162 -415.01162 258.64081 217.69261 34.120721 524.10909 -415.01162 0 24774 -415.01176 -415.01176 108.66444 110.91254 125.38343 89.697345 -415.01176 0 Loop time of 0.0227091 on 1 procs for 3 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.011618201 -415.011759959 -415.011759959 Force two-norm initial, final = 0.715111 0.303944 Force max component initial, final = 0.632552 0.151421 Final line search alpha, max atom move = 8.17998e-08 1.23862e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01811 | 0.01811 | 0.01811 | 0.0 | 79.75 Neigh | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 9.65 Comm | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.001707 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24774 -415.03587 -415.03587 30.89256 93.405656 122.46848 -123.19645 -415.03587 0 24778 -415.03616 -415.03616 161.59605 245.12566 282.91664 -43.254135 -415.03616 0 Loop time of 0.024863 on 1 procs for 4 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.035865142 -415.036156796 -415.036156796 Force two-norm initial, final = 0.273159 0.470929 Force max component initial, final = 0.14872 0.341513 Final line search alpha, max atom move = 3.36671e-08 1.14978e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018943 | 0.018943 | 0.018943 | 0.0 | 76.19 Neigh | 0.0031884 | 0.0031884 | 0.0031884 | 0.0 | 12.82 Comm | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001881 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24778 -415.00993 -415.00993 256.13927 353.64769 230.28937 184.48076 -415.00993 0 24779 -415.00993 -415.00993 256.13927 353.64769 230.28937 184.48076 -415.00993 0 Loop time of 0.0162342 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.00992873 -415.00992873 -415.00992873 Force two-norm initial, final = 0.589516 0.589516 Force max component initial, final = 0.426845 0.426845 Final line search alpha, max atom move = 2.23424e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014436 | 0.014436 | 0.014436 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001354 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24779 -414.98667 -414.98667 303.86917 384.55456 152.02419 375.02876 -414.98667 0 24780 -414.98667 -414.98667 303.86917 384.55456 152.02419 375.02876 -414.98667 0 Loop time of 0.017462 on 1 procs for 1 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.986668712 -414.986668712 -414.986668712 Force two-norm initial, final = 0.719186 0.719186 Force max component initial, final = 0.464149 0.464149 Final line search alpha, max atom move = 2.05467e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014865 | 0.014865 | 0.014865 | 0.0 | 85.13 Neigh | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 4.10 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001369 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24780 -414.96805 -414.96805 311.14511 346.65479 66.229508 520.55105 -414.96805 0 24781 -414.96805 -414.96805 311.14511 346.65479 66.229508 520.55105 -414.96805 0 Loop time of 0.022737 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.968051771 -414.968051771 -414.968051771 Force two-norm initial, final = 0.81098 0.81098 Force max component initial, final = 0.628294 0.628294 Final line search alpha, max atom move = 1.51788e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018914 | 0.018914 | 0.018914 | 0.0 | 83.19 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 4.70 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.002069 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24781 -414.95544 -414.95544 305.90064 287.36944 -5.9938515 636.32634 -414.95544 0 24800 -414.95549 -414.95549 143.06003 125.76859 -126.69073 430.10222 -414.95549 0 24808 -414.95549 -414.95549 143.06003 125.76859 -126.69073 430.10222 -414.95549 0 Loop time of 0.0905039 on 1 procs for 27 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.955437881 -414.955487791 -414.955487791 Force two-norm initial, final = 0.896092 0.639274 Force max component initial, final = 0.768033 0.519153 Final line search alpha, max atom move = 1.83698e-08 9.53674e-09 Iterations, force evaluations = 27 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056983 | 0.056983 | 0.056983 | 0.0 | 62.96 Neigh | 0.023736 | 0.023736 | 0.023736 | 0.0 | 26.23 Comm | 0.0034714 | 0.0034714 | 0.0034714 | 0.0 | 3.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.08 Other | | 0.006223 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24808 -414.94977 -414.94977 152.57542 92.559613 -166.42192 531.58856 -414.94977 0 24823 -414.96254 -414.96254 35.376563 13.072193 25.288259 67.769236 -414.96254 0 Loop time of 0.0441 on 1 procs for 15 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.949767076 -414.962539347 -414.962539347 Force two-norm initial, final = 0.751567 0.123898 Force max component initial, final = 0.64176 0.0817801 Final line search alpha, max atom move = 4.75184e-07 3.88606e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028875 | 0.028875 | 0.028875 | 0.0 | 65.48 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 23.15 Comm | 0.001689 | 0.001689 | 0.001689 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003288 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24823 -414.96476 -414.96476 60.87329 30.925957 28.054324 123.63959 -414.96476 0 24825 -414.96476 -414.96476 52.471256 23.403385 20.553919 113.45646 -414.96476 0 Loop time of 0.0188649 on 1 procs for 2 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.964760039 -414.96476169 -414.96476169 Force two-norm initial, final = 0.181935 0.168679 Force max component initial, final = 0.149321 0.137024 Final line search alpha, max atom move = 2.78397e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014881 | 0.014881 | 0.014881 | 0.0 | 78.88 Neigh | 0.001832 | 0.001832 | 0.001832 | 0.0 | 9.71 Comm | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001548 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24825 -414.97388 -414.97388 104.42389 88.22115 67.551258 157.49925 -414.97388 0 24826 -414.97388 -414.97388 104.42389 88.22115 67.551258 157.49925 -414.97388 0 Loop time of 0.0151231 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.973880316 -414.973880316 -414.973880316 Force two-norm initial, final = 0.250819 0.250819 Force max component initial, final = 0.190216 0.190216 Final line search alpha, max atom move = 1.00273e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012737 | 0.012737 | 0.012737 | 0.0 | 84.22 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 5.14 Comm | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001126 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24826 -414.98912 -414.98912 163.62347 172.23945 148.0048 170.62616 -414.98912 0 24827 -414.98912 -414.98912 163.62347 172.23945 148.0048 170.62616 -414.98912 0 Loop time of 0.017786 on 1 procs for 1 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.989115325 -414.989115325 -414.989115325 Force two-norm initial, final = 0.354713 0.354713 Force max component initial, final = 0.208018 0.208018 Final line search alpha, max atom move = 9.16913e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015001 | 0.015001 | 0.015001 | 0.0 | 84.34 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.20 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.14 Other | | 0.001467 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24827 -415.00892 -415.00892 200.49873 228.02887 243.20139 130.26592 -415.00892 0 24828 -415.00892 -415.00892 200.49873 228.02887 243.20139 130.26592 -415.00892 0 Loop time of 0.019223 on 1 procs for 1 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.008924966 -415.008924966 -415.008924966 Force two-norm initial, final = 0.439425 0.439425 Force max component initial, final = 0.293721 0.293721 Final line search alpha, max atom move = 3.24687e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016907 | 0.016907 | 0.016907 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.15 Other | | 0.00173 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24828 -415.03137 -415.03137 186.70048 210.00119 332.19061 17.909626 -415.03137 0 24829 -415.03137 -415.03137 186.70048 210.00119 332.19061 17.909626 -415.03137 0 Loop time of 0.01633 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.031366567 -415.031366567 -415.031366567 Force two-norm initial, final = 0.480629 0.480629 Force max component initial, final = 0.401196 0.401196 Final line search alpha, max atom move = 4.75416e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014471 | 0.014471 | 0.014471 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001361 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24829 -415.05473 -415.05473 115.37759 107.35167 398.03096 -159.24986 -415.05473 0 24833 -415.05508 -415.05508 39.548373 39.012104 26.838987 52.794029 -415.05508 0 Loop time of 0.018501 on 1 procs for 4 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.054729923 -415.055079651 -415.055079651 Force two-norm initial, final = 0.54378 0.133284 Force max component initial, final = 0.480713 0.0637985 Final line search alpha, max atom move = 4.71082e-07 3.00543e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015029 | 0.015029 | 0.015029 | 0.0 | 81.24 Neigh | 0.001498 | 0.001498 | 0.001498 | 0.0 | 8.10 Comm | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001352 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24833 -415.07836 -415.07836 -70.721743 -110.23491 59.192968 -161.12329 -415.07836 0 24840 -415.08094 -415.08094 97.815794 89.507513 74.674268 129.2656 -415.08094 0 Loop time of 0.0270431 on 1 procs for 7 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078364909 -415.080940471 -415.080940471 Force two-norm initial, final = 0.296648 0.216238 Force max component initial, final = 0.194609 0.156134 Final line search alpha, max atom move = 1.3208e-07 2.06222e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019128 | 0.019128 | 0.019128 | 0.0 | 70.73 Neigh | 0.005121 | 0.005121 | 0.005121 | 0.0 | 18.94 Comm | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001855 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24840 -415.10443 -415.10443 -18.763412 -36.960531 69.799821 -89.129525 -415.10443 0 24843 -415.10459 -415.10459 31.716593 36.229476 4.1434132 54.776889 -415.10459 0 Loop time of 0.0214341 on 1 procs for 3 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.104432986 -415.104592065 -415.104592065 Force two-norm initial, final = 0.18287 0.137135 Force max component initial, final = 0.107623 0.0661508 Final line search alpha, max atom move = 5.76667e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017628 | 0.017628 | 0.017628 | 0.0 | 82.24 Neigh | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 6.74 Comm | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001708 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24843 -415.12437 -415.12437 -69.368911 -39.586638 -33.627548 -134.89255 -415.12437 0 24851 -415.1278 -415.1278 91.106571 53.242625 73.297495 146.77959 -415.1278 0 Loop time of 0.034323 on 1 procs for 8 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12437249 -415.127801203 -415.127801203 Force two-norm initial, final = 0.246489 0.218798 Force max component initial, final = 0.162869 0.177221 Final line search alpha, max atom move = 2.1525e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024401 | 0.024401 | 0.024401 | 0.0 | 71.09 Neigh | 0.006129 | 0.006129 | 0.006129 | 0.0 | 17.86 Comm | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002553 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24851 -415.14383 -415.14383 1.4675828 15.797074 7.3502281 -18.744554 -415.14383 0 24861 -415.14487 -415.14487 6.6861797 1.9200093 -6.5690052 24.707535 -415.14487 0 Loop time of 0.0276301 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143831536 -415.144867802 -415.144867802 Force two-norm initial, final = 0.0801753 0.0381906 Force max component initial, final = 0.0226259 0.0298244 Final line search alpha, max atom move = 5.11622e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018864 | 0.018864 | 0.018864 | 0.0 | 68.27 Neigh | 0.006021 | 0.006021 | 0.006021 | 0.0 | 21.79 Comm | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001755 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24861 -415.1539 -415.1539 -66.340425 -20.128398 -77.315933 -101.57694 -415.1539 0 24865 -415.15401 -415.15401 57.189998 19.977832 66.916184 84.675978 -415.15401 0 Loop time of 0.0257082 on 1 procs for 4 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.153897135 -415.154013907 -415.154013907 Force two-norm initial, final = 0.160994 0.138097 Force max component initial, final = 0.122605 0.102207 Final line search alpha, max atom move = 5.63361e-07 5.75792e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021307 | 0.021307 | 0.021307 | 0.0 | 82.88 Neigh | 0.001451 | 0.001451 | 0.001451 | 0.0 | 5.64 Comm | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002183 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24865 -415.15448 -415.15448 25.872521 34.447953 18.642194 24.527415 -415.15448 0 24866 -415.15448 -415.15448 25.872521 34.447953 18.642194 24.527415 -415.15448 0 Loop time of 0.0165331 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154479581 -415.154479581 -415.154479581 Force two-norm initial, final = 0.07439 0.07439 Force max component initial, final = 0.0415723 0.0415723 Final line search alpha, max atom move = 1.83521e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014542 | 0.014542 | 0.014542 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.13 Other | | 0.001529 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24866 -415.14609 -415.14609 49.265117 98.653053 5.8696742 43.272625 -415.14609 0 24867 -415.14609 -415.14609 49.265117 98.653053 5.8696742 43.272625 -415.14609 0 Loop time of 0.0151 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146093311 -415.146093311 -415.146093311 Force two-norm initial, final = 0.135162 0.135162 Force max component initial, final = 0.119056 0.119056 Final line search alpha, max atom move = 6.40824e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013509 | 0.013509 | 0.013509 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.17 Other | | 0.001179 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24867 -415.12896 -415.12896 110.97939 181.45132 21.958225 129.52863 -415.12896 0 24868 -415.12896 -415.12896 110.97939 181.45132 21.958225 129.52863 -415.12896 0 Loop time of 0.020155 on 1 procs for 1 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128963831 -415.128963831 -415.128963831 Force two-norm initial, final = 0.273569 0.273569 Force max component initial, final = 0.218978 0.218978 Final line search alpha, max atom move = 8.71022e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017874 | 0.017874 | 0.017874 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001724 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24868 -415.1034 -415.1034 177.60464 227.53028 48.052965 257.23066 -415.1034 0 24869 -415.1034 -415.1034 177.60464 227.53028 48.052965 257.23066 -415.1034 0 Loop time of 0.020143 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.103397533 -415.103397533 -415.103397533 Force two-norm initial, final = 0.429724 0.429724 Force max component initial, final = 0.31043 0.31043 Final line search alpha, max atom move = 6.14422e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017108 | 0.017108 | 0.017108 | 0.0 | 84.93 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 3.66 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001718 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24869 -415.06979 -415.06979 227.65799 206.16534 67.317762 409.49087 -415.06979 0 24870 -415.06979 -415.06979 227.65799 206.16534 67.317762 409.49087 -415.06979 0 Loop time of 0.0223 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.069787433 -415.069787433 -415.069787433 Force two-norm initial, final = 0.584841 0.584841 Force max component initial, final = 0.49418 0.49418 Final line search alpha, max atom move = 1.92981e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019072 | 0.019072 | 0.019072 | 0.0 | 85.52 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 3.10 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001908 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24870 -415.02888 -415.02888 268.24268 140.44408 73.782442 590.50153 -415.02888 0 24873 -415.02889 -415.02889 194.67806 74.585334 12.166552 497.2823 -415.02889 0 Loop time of 0.0252779 on 1 procs for 3 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.028883274 -415.028887512 -415.028887512 Force two-norm initial, final = 0.781408 0.659185 Force max component initial, final = 0.712626 0.600144 Final line search alpha, max atom move = 1.58908e-08 9.53674e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020228 | 0.020228 | 0.020228 | 0.0 | 80.02 Neigh | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 8.85 Comm | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001992 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24873 -414.98267 -414.98267 255.67601 34.094305 7.4391042 725.49462 -414.98267 0 24882 -414.99308 -414.99308 62.058035 -53.270257 -41.403614 280.84798 -414.99308 0 Loop time of 0.04022 on 1 procs for 9 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.982668491 -414.993080819 -414.993080819 Force two-norm initial, final = 0.947252 0.376935 Force max component initial, final = 0.875626 0.338916 Final line search alpha, max atom move = 5.74758e-08 1.94795e-08 Iterations, force evaluations = 9 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029464 | 0.029464 | 0.029464 | 0.0 | 73.26 Neigh | 0.0060921 | 0.0060921 | 0.0060921 | 0.0 | 15.15 Comm | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003248 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24882 -414.95262 -414.95262 173.51477 20.879392 -53.532241 553.19716 -414.95262 0 24883 -414.95262 -414.95262 173.51477 20.879392 -53.532241 553.19716 -414.95262 0 Loop time of 0.0219538 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.952622887 -414.952622887 -414.952622887 Force two-norm initial, final = 0.6895 0.6895 Force max component initial, final = 0.667964 0.667964 Final line search alpha, max atom move = 1.42773e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018272 | 0.018272 | 0.018272 | 0.0 | 83.23 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 5.02 Comm | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001898 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24883 -414.91439 -414.91439 316.34253 158.70577 -67.927024 858.24884 -414.91439 0 24900 -414.92732 -414.92732 -166.78347 -289.94879 -165.37267 -45.028954 -414.92732 0 24940 -414.92925 -414.92925 20.03777 -0.90885369 31.344395 29.677768 -414.92925 0 Loop time of 0.11287 on 1 procs for 57 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.914386323 -414.929252347 -414.929252347 Force two-norm initial, final = 1.08247 0.0597101 Force max component initial, final = 1.0363 0.037906 Final line search alpha, max atom move = 2.13069e-06 8.07661e-08 Iterations, force evaluations = 57 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069109 | 0.069109 | 0.069109 | 0.0 | 61.23 Neigh | 0.03177 | 0.03177 | 0.03177 | 0.0 | 28.15 Comm | 0.0043116 | 0.0043116 | 0.0043116 | 0.0 | 3.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.07 Other | | 0.007581 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 63 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24940 -414.90376 -414.90376 156.38766 135.58338 22.260558 311.31905 -414.90376 0 24960 -414.90592 -414.90592 40.434714 -12.51276 28.089549 105.72736 -414.90592 0 Loop time of 0.0457819 on 1 procs for 20 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903760204 -414.905920302 -414.905920302 Force two-norm initial, final = 0.424181 0.139787 Force max component initial, final = 0.376222 0.127761 Final line search alpha, max atom move = 5.9716e-07 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029581 | 0.029581 | 0.029581 | 0.0 | 64.61 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 25.09 Comm | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.00301 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24960 -414.88639 -414.88639 145.36802 78.433509 23.463641 334.20691 -414.88639 0 24961 -414.88639 -414.88639 145.36802 78.433509 23.463641 334.20691 -414.88639 0 Loop time of 0.0180359 on 1 procs for 1 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88639306 -414.88639306 -414.88639306 Force two-norm initial, final = 0.424762 0.424762 Force max component initial, final = 0.404001 0.404001 Final line search alpha, max atom move = 4.72115e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014975 | 0.014975 | 0.014975 | 0.0 | 83.03 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 5.98 Comm | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001463 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24961 -414.871 -414.871 213.91635 123.12015 19.40484 499.22407 -414.871 0 24984 -414.87526 -414.87526 56.698063 68.134864 63.467091 38.492235 -414.87526 0 Loop time of 0.055938 on 1 procs for 23 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870998522 -414.875263967 -414.875263967 Force two-norm initial, final = 0.636255 0.141314 Force max component initial, final = 0.603479 0.0824099 Final line search alpha, max atom move = 3.51293e-07 2.895e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034091 | 0.034091 | 0.034091 | 0.0 | 60.94 Neigh | 0.015987 | 0.015987 | 0.015987 | 0.0 | 28.58 Comm | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003684 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 33 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24984 -414.86673 -414.86673 96.006043 91.488169 64.303634 132.22633 -414.86673 0 24985 -414.86673 -414.86673 96.006043 91.488169 64.303634 132.22633 -414.86673 0 Loop time of 0.0170619 on 1 procs for 1 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866728211 -414.866728211 -414.866728211 Force two-norm initial, final = 0.229991 0.229991 Force max component initial, final = 0.159909 0.159909 Final line search alpha, max atom move = 1.19277e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013976 | 0.013976 | 0.013976 | 0.0 | 81.91 Neigh | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 6.69 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.00141 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24985 -414.86473 -414.86473 108.59989 104.72043 63.513659 157.56559 -414.86473 0 24986 -414.86473 -414.86473 108.59989 104.72043 63.513659 157.56559 -414.86473 0 Loop time of 0.020993 on 1 procs for 1 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864733004 -414.864733004 -414.864733004 Force two-norm initial, final = 0.2625 0.2625 Force max component initial, final = 0.190553 0.190553 Final line search alpha, max atom move = 1.00095e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017678 | 0.017678 | 0.017678 | 0.0 | 84.21 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 3.32 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001979 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24986 -414.86986 -414.86986 96.14266 114.95448 60.118098 113.3554 -414.86986 0 24989 -414.86986 -414.86986 84.102926 102.07876 48.712158 101.51786 -414.86986 0 Loop time of 0.022846 on 1 procs for 3 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869859562 -414.869861829 -414.869861829 Force two-norm initial, final = 0.228416 0.206294 Force max component initial, final = 0.139021 0.123451 Final line search alpha, max atom move = 1.54503e-07 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017592 | 0.017592 | 0.017592 | 0.0 | 77.00 Neigh | 0.0026557 | 0.0026557 | 0.0026557 | 0.0 | 11.62 Comm | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001822 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24989 -414.88123 -414.88123 44.916105 100.36546 43.72723 -9.344378 -414.88123 0 24990 -414.88123 -414.88123 44.916105 100.36546 43.72723 -9.344378 -414.88123 0 Loop time of 0.0196409 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.881233571 -414.881233571 -414.881233571 Force two-norm initial, final = 0.149992 0.149992 Force max component initial, final = 0.12138 0.12138 Final line search alpha, max atom move = 3.14278e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017195 | 0.017195 | 0.017195 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.00185 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24990 -414.89706 -414.89706 -27.026772 66.676582 37.917569 -185.67447 -414.89706 0 24992 -414.89713 -414.89713 52.453913 73.719387 64.189299 19.453055 -414.89713 0 Loop time of 0.0219169 on 1 procs for 2 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.897063826 -414.897131713 -414.897131713 Force two-norm initial, final = 0.24881 0.131934 Force max component initial, final = 0.22455 0.0891341 Final line search alpha, max atom move = 3.77921e-07 3.36856e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018117 | 0.018117 | 0.018117 | 0.0 | 82.66 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 4.86 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.00204 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24992 -414.91573 -414.91573 -52.651725 -6.0311843 59.575384 -211.49938 -414.91573 0 25000 -414.91698 -414.91698 -84.763388 -49.006528 -128.71227 -76.571368 -414.91698 0 25009 -414.9173 -414.9173 46.530815 31.250312 -16.992263 125.33439 -414.9173 0 Loop time of 0.0463879 on 1 procs for 17 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.915731517 -414.917299227 -414.917299227 Force two-norm initial, final = 0.282261 0.159998 Force max component initial, final = 0.25575 0.151602 Final line search alpha, max atom move = 2.51626e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02975 | 0.02975 | 0.02975 | 0.0 | 64.13 Neigh | 0.011455 | 0.011455 | 0.011455 | 0.0 | 24.69 Comm | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 3.90 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003312 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25009 -414.93989 -414.93989 -87.590914 -95.678129 -17.064494 -150.03012 -414.93989 0 25027 -414.94107 -414.94107 3.1065806 -8.8255984 22.365216 -4.2198753 -414.94107 0 Loop time of 0.049042 on 1 procs for 18 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.939887805 -414.941073549 -414.941073549 Force two-norm initial, final = 0.232921 0.0464589 Force max component initial, final = 0.181372 0.027031 Final line search alpha, max atom move = 3.07288e-06 8.30629e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035614 | 0.035614 | 0.035614 | 0.0 | 72.62 Neigh | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 15.63 Comm | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.004033 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25027 -414.96774 -414.96774 -145.52861 -158.30896 26.157397 -304.43426 -414.96774 0 25050 -414.9703 -414.9703 30.978084 25.97914 24.578917 42.376193 -414.9703 0 Loop time of 0.059891 on 1 procs for 23 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967743488 -414.970303731 -414.970303731 Force two-norm initial, final = 0.433235 0.0719936 Force max component initial, final = 0.36796 0.0512253 Final line search alpha, max atom move = 1.82434e-06 9.34524e-08 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036868 | 0.036868 | 0.036868 | 0.0 | 61.56 Neigh | 0.016615 | 0.016615 | 0.016615 | 0.0 | 27.74 Comm | 0.0023065 | 0.0023065 | 0.0023065 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.004053 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25050 -415.00243 -415.00243 -103.52414 -82.566321 30.368012 -258.37412 -415.00243 0 25069 -415.00434 -415.00434 142.48371 183.96359 192.22752 51.260025 -415.00434 0 Loop time of 0.0536849 on 1 procs for 19 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.002428126 -415.004340817 -415.004340817 Force two-norm initial, final = 0.343747 0.329134 Force max component initial, final = 0.312168 0.232143 Final line search alpha, max atom move = 6.72792e-08 1.56184e-08 Iterations, force evaluations = 19 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035802 | 0.035802 | 0.035802 | 0.0 | 66.69 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 22.18 Comm | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.07 Other | | 0.003952 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25069 -415.03813 -415.03813 46.38328 161.53897 195.07056 -217.45969 -415.03813 0 25073 -415.03842 -415.03842 117.52831 180.27719 186.63244 -14.324689 -415.03842 0 Loop time of 0.0287311 on 1 procs for 4 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.038128164 -415.038419125 -415.038419125 Force two-norm initial, final = 0.418286 0.331159 Force max component initial, final = 0.262624 0.225344 Final line search alpha, max atom move = 9.71609e-08 2.18946e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021067 | 0.021067 | 0.021067 | 0.0 | 73.33 Neigh | 0.0043271 | 0.0043271 | 0.0043271 | 0.0 | 15.06 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.002331 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25073 -415.06791 -415.06791 44.544992 197.13909 180.45739 -243.96151 -415.06791 0 25100 -415.0746 -415.0746 94.129683 110.06447 174.20699 -1.8824165 -415.0746 0 25107 -415.07474 -415.07474 63.537134 119.96224 -24.930932 95.58009 -415.07474 0 Loop time of 0.071043 on 1 procs for 34 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067910912 -415.07474419 -415.07474419 Force two-norm initial, final = 0.472779 0.188661 Force max component initial, final = 0.294598 0.144792 Final line search alpha, max atom move = 2.63461e-07 3.8147e-08 Iterations, force evaluations = 34 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045051 | 0.045051 | 0.045051 | 0.0 | 63.41 Neigh | 0.018218 | 0.018218 | 0.018218 | 0.0 | 25.64 Comm | 0.0028002 | 0.0028002 | 0.0028002 | 0.0 | 3.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004897 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25107 -415.10197 -415.10197 -25.23969 109.73004 -45.167662 -140.28144 -415.10197 0 25123 -415.10288 -415.10288 52.741242 3.5175446 35.668828 119.03735 -415.10288 0 Loop time of 0.0439861 on 1 procs for 16 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101966621 -415.102881789 -415.102881789 Force two-norm initial, final = 0.235149 0.153192 Force max component initial, final = 0.16936 0.143749 Final line search alpha, max atom move = 5.30744e-07 7.62939e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02908 | 0.02908 | 0.02908 | 0.0 | 66.11 Neigh | 0.010187 | 0.010187 | 0.010187 | 0.0 | 23.16 Comm | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.003073 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25123 -415.1233 -415.1233 -58.683943 -76.87976 7.7974315 -106.9695 -415.1233 0 25135 -415.12482 -415.12482 84.400756 -0.82582555 137.1074 116.92069 -415.12482 0 Loop time of 0.0343888 on 1 procs for 12 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123296442 -415.124820655 -415.124820655 Force two-norm initial, final = 0.17939 0.221907 Force max component initial, final = 0.129124 0.165474 Final line search alpha, max atom move = 2.04398e-07 3.38225e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026934 | 0.026934 | 0.026934 | 0.0 | 78.32 Neigh | 0.0034764 | 0.0034764 | 0.0034764 | 0.0 | 10.11 Comm | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002857 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25135 -415.13819 -415.13819 -27.037359 -120.98197 119.8205 -79.950602 -415.13819 0 25171 -415.14067 -415.14067 35.021874 30.536026 38.983772 35.545825 -415.14067 0 Loop time of 0.0584018 on 1 procs for 36 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138190036 -415.140666323 -415.140666323 Force two-norm initial, final = 0.24378 0.0907152 Force max component initial, final = 0.146002 0.0470268 Final line search alpha, max atom move = 1.04988e-06 4.93725e-08 Iterations, force evaluations = 36 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047137 | 0.047137 | 0.047137 | 0.0 | 80.71 Neigh | 0.004416 | 0.004416 | 0.004416 | 0.0 | 7.56 Comm | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.005035 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25171 -415.1467 -415.1467 -42.357757 -72.384744 53.184491 -107.87302 -415.1467 0 25200 -415.14827 -415.14827 -61.32279 287.14889 -175.71137 -295.40589 -415.14827 0 25214 -415.14881 -415.14881 3.9276155 -9.939043 1.7966149 19.925275 -415.14881 0 Loop time of 0.0887318 on 1 procs for 43 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146698402 -415.14881152 -415.14881152 Force two-norm initial, final = 0.179652 0.036059 Force max component initial, final = 0.13016 0.0240462 Final line search alpha, max atom move = 7.62939e-06 1.83458e-07 Iterations, force evaluations = 43 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05811 | 0.05811 | 0.05811 | 0.0 | 65.49 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 23.53 Comm | 0.0032446 | 0.0032446 | 0.0032446 | 0.0 | 3.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.13 Other | | 0.006366 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25214 -415.14602 -415.14602 -20.431989 -64.264012 55.54656 -52.578514 -415.14602 0 25216 -415.14603 -415.14603 37.293792 22.206911 62.936307 26.738158 -415.14603 0 Loop time of 0.016252 on 1 procs for 2 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146020829 -415.146029754 -415.146029754 Force two-norm initial, final = 0.12316 0.0903689 Force max component initial, final = 0.0775293 0.0759162 Final line search alpha, max atom move = 7.2737e-07 5.52191e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013729 | 0.013729 | 0.013729 | 0.0 | 84.48 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 4.31 Comm | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.00134 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25216 -415.13409 -415.13409 62.230977 7.7587436 141.28225 37.651941 -415.13409 0 25229 -415.13438 -415.13438 69.559538 103.86647 81.658698 23.153442 -415.13438 0 Loop time of 0.0431261 on 1 procs for 13 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134085928 -415.134382317 -415.134382317 Force two-norm initial, final = 0.181242 0.165506 Force max component initial, final = 0.170432 0.125317 Final line search alpha, max atom move = 2.48459e-07 3.11361e-08 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03231 | 0.03231 | 0.03231 | 0.0 | 74.92 Neigh | 0.0054584 | 0.0054584 | 0.0054584 | 0.0 | 12.66 Comm | 0.00155 | 0.00155 | 0.00155 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.003765 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25229 -415.11444 -415.11444 123.18461 108.05281 159.59059 101.91043 -415.11444 0 25240 -415.11501 -415.11501 80.548542 81.839512 113.42479 46.381324 -415.11501 0 Loop time of 0.034255 on 1 procs for 11 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114440585 -415.11500936 -415.11500936 Force two-norm initial, final = 0.273637 0.179769 Force max component initial, final = 0.192516 0.136832 Final line search alpha, max atom move = 2.30359e-07 3.15205e-08 Iterations, force evaluations = 11 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029283 | 0.029283 | 0.029283 | 0.0 | 85.48 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 2.01 Comm | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.003249 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25240 -415.08933 -415.08933 158.20529 117.42149 168.47946 188.71492 -415.08933 0 25241 -415.08933 -415.08933 158.20529 117.42149 168.47946 188.71492 -415.08933 0 Loop time of 0.0211961 on 1 procs for 1 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.089332982 -415.089332982 -415.089332982 Force two-norm initial, final = 0.345182 0.345182 Force max component initial, final = 0.227669 0.227669 Final line search alpha, max atom move = 8.37774e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017882 | 0.017882 | 0.017882 | 0.0 | 84.37 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 3.76 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001878 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25241 -415.05955 -415.05955 264.62442 208.73865 191.20703 393.92759 -415.05955 0 25255 -415.06215 -415.06215 16.309225 3.8208773 23.590519 21.516277 -415.06215 0 Loop time of 0.0429502 on 1 procs for 14 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059550412 -415.062147049 -415.062147049 Force two-norm initial, final = 0.606731 0.0591797 Force max component initial, final = 0.47524 0.0284737 Final line search alpha, max atom move = 3.35885e-06 9.56388e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029932 | 0.029932 | 0.029932 | 0.0 | 69.69 Neigh | 0.0081868 | 0.0081868 | 0.0081868 | 0.0 | 19.06 Comm | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003291 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25255 -415.03378 -415.03378 134.11955 139.28129 5.2121988 257.86517 -415.03378 0 25273 -415.03581 -415.03581 8.632345 9.7045063 2.8966859 13.295843 -415.03581 0 Loop time of 0.0577669 on 1 procs for 18 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.033784392 -415.035806912 -415.035806912 Force two-norm initial, final = 0.374295 0.06905 Force max component initial, final = 0.311226 0.0171132 Final line search alpha, max atom move = 2.37753e-06 4.06871e-08 Iterations, force evaluations = 18 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036935 | 0.036935 | 0.036935 | 0.0 | 63.94 Neigh | 0.014602 | 0.014602 | 0.014602 | 0.0 | 25.28 Comm | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.13 Other | | 0.003998 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25273 -415.05754 -415.05754 -84.70739 -18.793401 -31.789447 -203.53932 -415.05754 0 25280 -415.05805 -415.05805 109.58027 35.411667 69.2827 224.04645 -415.05805 0 Loop time of 0.029284 on 1 procs for 7 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.057539203 -415.058049255 -415.058049255 Force two-norm initial, final = 0.257066 0.287569 Force max component initial, final = 0.245726 0.270559 Final line search alpha, max atom move = 1.12279e-07 3.03781e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021487 | 0.021487 | 0.021487 | 0.0 | 73.37 Neigh | 0.0045857 | 0.0045857 | 0.0045857 | 0.0 | 15.66 Comm | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002213 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25280 -415.03605 -415.03605 202.22845 142.22647 22.248428 442.21045 -415.03605 0 25284 -415.03606 -415.03606 -3.1205152 -15.851337 -40.868252 47.358044 -415.03606 0 Loop time of 0.029088 on 1 procs for 4 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03605479 -415.036062682 -415.036062682 Force two-norm initial, final = 0.564171 0.0969432 Force max component initial, final = 0.53371 0.0571466 Final line search alpha, max atom move = 6.67528e-07 3.8147e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021475 | 0.021475 | 0.021475 | 0.0 | 73.83 Neigh | 0.0043309 | 0.0043309 | 0.0043309 | 0.0 | 14.89 Comm | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.12 Other | | 0.002297 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25284 -415.01664 -415.01664 45.983415 11.603032 -105.99799 232.3452 -415.01664 0 25285 -415.01664 -415.01664 45.983415 11.603032 -105.99799 232.3452 -415.01664 0 Loop time of 0.01998 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.016640212 -415.016640212 -415.016640212 Force two-norm initial, final = 0.326252 0.326252 Force max component initial, final = 0.280501 0.280501 Final line search alpha, max atom move = 6.79979e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016876 | 0.016876 | 0.016876 | 0.0 | 84.47 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.79 Comm | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001759 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25285 -415.00125 -415.00125 61.832926 -22.446311 -171.90912 379.85421 -415.00125 0 25286 -415.00125 -415.00125 61.832926 -22.446311 -171.90912 379.85421 -415.00125 0 Loop time of 0.0188179 on 1 procs for 1 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.001245216 -415.001245216 -415.001245216 Force two-norm initial, final = 0.522275 0.522275 Force max component initial, final = 0.458583 0.458583 Final line search alpha, max atom move = 4.15922e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01596 | 0.01596 | 0.01596 | 0.0 | 84.81 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 3.80 Comm | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001589 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25286 -414.9911 -414.9911 70.267779 -71.245236 -222.24517 504.29374 -414.9911 0 25289 -414.99124 -414.99124 39.724565 53.415246 63.484779 2.2736698 -414.99124 0 Loop time of 0.0243101 on 1 procs for 3 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.991100957 -414.991240825 -414.991240825 Force two-norm initial, final = 0.688702 0.184153 Force max component initial, final = 0.608814 0.0766942 Final line search alpha, max atom move = 3.26142e-07 2.50132e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018328 | 0.018328 | 0.018328 | 0.0 | 75.39 Neigh | 0.003202 | 0.003202 | 0.003202 | 0.0 | 13.17 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.001937 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25289 -414.98726 -414.98726 59.937272 31.219873 40.044923 108.54702 -414.98726 0 25290 -414.98726 -414.98726 59.937272 31.219873 40.044923 108.54702 -414.98726 0 Loop time of 0.020962 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.987255405 -414.987255405 -414.987255405 Force two-norm initial, final = 0.221144 0.221144 Force max component initial, final = 0.131055 0.131055 Final line search alpha, max atom move = 1.45538e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017216 | 0.017216 | 0.017216 | 0.0 | 82.13 Neigh | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 5.31 Comm | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.00196 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25290 -414.98945 -414.98945 102.2336 54.466446 47.385606 204.84874 -414.98945 0 25291 -414.98945 -414.98945 102.2336 54.466446 47.385606 204.84874 -414.98945 0 Loop time of 0.02055 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.989453942 -414.989453942 -414.989453942 Force two-norm initial, final = 0.316319 0.316319 Force max component initial, final = 0.247325 0.247325 Final line search alpha, max atom move = 7.71191e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017097 | 0.017097 | 0.017097 | 0.0 | 83.20 Neigh | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 4.82 Comm | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001838 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25291 -414.99779 -414.99779 162.96989 120.89892 84.925279 283.08547 -414.99779 0 25292 -414.99779 -414.99779 162.96989 120.89892 84.925279 283.08547 -414.99779 0 Loop time of 0.017818 on 1 procs for 1 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.997786421 -414.997786421 -414.997786421 Force two-norm initial, final = 0.426568 0.426568 Force max component initial, final = 0.341785 0.341785 Final line search alpha, max atom move = 5.58056e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015046 | 0.015046 | 0.015046 | 0.0 | 84.44 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.05 Comm | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.14 Other | | 0.001489 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25292 -415.01182 -415.01182 226.92748 206.43305 147.91526 326.43413 -415.01182 0 25293 -415.01182 -415.01182 226.92748 206.43305 147.91526 326.43413 -415.01182 0 Loop time of 0.019016 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.011818091 -415.011818091 -415.011818091 Force two-norm initial, final = 0.530748 0.530748 Force max component initial, final = 0.394122 0.394122 Final line search alpha, max atom move = 2.41974e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015883 | 0.015883 | 0.015883 | 0.0 | 83.52 Neigh | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 4.63 Comm | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001646 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25293 -415.03061 -415.03061 269.10524 267.42874 225.45624 314.43075 -415.03061 0 25294 -415.03061 -415.03061 269.10524 267.42874 225.45624 314.43075 -415.03061 0 Loop time of 0.0208008 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.030614145 -415.030614145 -415.030614145 Force two-norm initial, final = 0.590719 0.590719 Force max component initial, final = 0.37963 0.37963 Final line search alpha, max atom move = 2.51212e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017171 | 0.017171 | 0.017171 | 0.0 | 82.55 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 5.36 Comm | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.14 Other | | 0.001842 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25294 -415.05274 -415.05274 261.56758 256.24857 300.39345 228.06071 -415.05274 0 25295 -415.05274 -415.05274 261.56758 256.24857 300.39345 228.06071 -415.05274 0 Loop time of 0.0231311 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05273927 -415.05273927 -415.05273927 Force two-norm initial, final = 0.565001 0.565001 Force max component initial, final = 0.362682 0.362682 Final line search alpha, max atom move = 2.62951e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019454 | 0.019454 | 0.019454 | 0.0 | 84.11 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 3.15 Comm | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002217 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25295 -415.07649 -415.07649 193.557 157.03175 355.78068 67.858562 -415.07649 0 25296 -415.07649 -415.07649 193.557 157.03175 355.78068 67.858562 -415.07649 0 Loop time of 0.0216691 on 1 procs for 1 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.076493217 -415.076493217 -415.076493217 Force two-norm initial, final = 0.48376 0.48376 Force max component initial, final = 0.429554 0.429554 Final line search alpha, max atom move = 4.4403e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018935 | 0.018935 | 0.018935 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.002075 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25296 -415.10026 -415.10026 84.009721 7.8130069 379.05244 -134.83628 -415.10026 0 25300 -415.1005 -415.1005 27.39472 29.589102 10.696142 41.898917 -415.1005 0 Loop time of 0.0185678 on 1 procs for 4 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10025962 -415.100502319 -415.100502319 Force two-norm initial, final = 0.492218 0.100332 Force max component initial, final = 0.457651 0.050611 Final line search alpha, max atom move = 1.06777e-06 5.40409e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015026 | 0.015026 | 0.015026 | 0.0 | 80.93 Neigh | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 8.67 Comm | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001346 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25300 -415.12258 -415.12258 -88.995317 -102.70079 -2.3589503 -161.92621 -415.12258 0 25309 -415.12398 -415.12398 -26.617779 -41.282319 -11.073712 -27.497306 -415.12398 0 Loop time of 0.0320139 on 1 procs for 9 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122581839 -415.123975554 -415.123975554 Force two-norm initial, final = 0.264095 0.0746998 Force max component initial, final = 0.195514 0.0498422 Final line search alpha, max atom move = 1.21125e-06 6.03712e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024474 | 0.024474 | 0.024474 | 0.0 | 76.45 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 11.71 Comm | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002695 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25309 -415.14303 -415.14303 -127.74997 -117.00495 -59.246781 -206.99816 -415.14303 0 25315 -415.14367 -415.14367 7.0601625 -0.086267381 -187.40531 208.67206 -415.14367 0 Loop time of 0.0330119 on 1 procs for 6 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143030971 -415.143665126 -415.143665126 Force two-norm initial, final = 0.303052 0.339331 Force max component initial, final = 0.249906 0.252018 Final line search alpha, max atom move = 7.7141e-08 1.94409e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023301 | 0.023301 | 0.023301 | 0.0 | 70.58 Neigh | 0.0059328 | 0.0059328 | 0.0059328 | 0.0 | 17.97 Comm | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002627 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25315 -415.15675 -415.15675 -73.739738 -31.750095 -257.26864 67.799517 -415.15675 0 25317 -415.1568 -415.1568 89.875913 111.32546 4.3732652 153.92901 -415.1568 0 Loop time of 0.0203979 on 1 procs for 2 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156747887 -415.156802821 -415.156802821 Force two-norm initial, final = 0.327671 0.235332 Force max component initial, final = 0.310533 0.185746 Final line search alpha, max atom move = 1.73852e-07 3.22924e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017318 | 0.017318 | 0.017318 | 0.0 | 84.90 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 3.56 Comm | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001745 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25317 -415.1618 -415.1618 41.763623 118.59837 -62.274599 68.967095 -415.1618 0 25318 -415.1618 -415.1618 41.763623 118.59837 -62.274599 68.967095 -415.1618 0 Loop time of 0.0177748 on 1 procs for 1 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161804557 -415.161804557 -415.161804557 Force two-norm initial, final = 0.196478 0.196478 Force max component initial, final = 0.143122 0.143122 Final line search alpha, max atom move = 2.66535e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015717 | 0.015717 | 0.015717 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001572 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25318 -415.158 -415.158 44.335325 179.40777 -103.31744 56.915644 -415.158 0 25321 -415.15806 -415.15806 56.563829 90.282282 21.973582 57.435623 -415.15806 0 Loop time of 0.0180609 on 1 procs for 3 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158000024 -415.158058275 -415.158058275 Force two-norm initial, final = 0.268106 0.148647 Force max component initial, final = 0.216506 0.108928 Final line search alpha, max atom move = 2.77929e-07 3.02744e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016093 | 0.016093 | 0.016093 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.00145 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25321 -415.14524 -415.14524 109.29317 194.90937 13.004965 119.96517 -415.14524 0 25322 -415.14524 -415.14524 109.29317 194.90937 13.004965 119.96517 -415.14524 0 Loop time of 0.0175691 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145239475 -415.145239475 -415.145239475 Force two-norm initial, final = 0.279424 0.279424 Force max component initial, final = 0.235209 0.235209 Final line search alpha, max atom move = 8.10916e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015635 | 0.015635 | 0.015635 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001445 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25322 -415.12353 -415.12353 185.40115 293.76311 24.687516 237.75283 -415.12353 0 25323 -415.12353 -415.12353 185.40115 293.76311 24.687516 237.75283 -415.12353 0 Loop time of 0.0226951 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123534491 -415.123534491 -415.123534491 Force two-norm initial, final = 0.459254 0.459254 Force max component initial, final = 0.354502 0.354502 Final line search alpha, max atom move = 5.38036e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018924 | 0.018924 | 0.018924 | 0.0 | 83.39 Neigh | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 4.79 Comm | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001986 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25323 -415.09325 -415.09325 252.21067 332.67155 38.740062 385.22039 -415.09325 0 25324 -415.09325 -415.09325 252.21067 332.67155 38.740062 385.22039 -415.09325 0 Loop time of 0.020685 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093254609 -415.093254609 -415.093254609 Force two-norm initial, final = 0.626009 0.626009 Force max component initial, final = 0.464869 0.464869 Final line search alpha, max atom move = 2.05149e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017619 | 0.017619 | 0.017619 | 0.0 | 85.18 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.62 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001717 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25324 -415.05482 -415.05482 295.13439 290.83529 44.193733 550.37413 -415.05482 0 25330 -415.05482 -415.05482 293.44379 289.14371 42.825603 548.36205 -415.05482 0 Loop time of 0.018208 on 1 procs for 6 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.054816883 -415.054818172 -415.054818172 Force two-norm initial, final = 0.777296 0.774188 Force max component initial, final = 0.664171 0.661743 Final line search alpha, max atom move = 0.0075558 0.005 Iterations, force evaluations = 6 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010509 | 0.010509 | 0.010509 | 0.0 | 57.72 Neigh | 0.0056717 | 0.0056717 | 0.0056717 | 0.0 | 31.15 Comm | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001247 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25330 -415.00911 -415.00911 326.01403 200.84611 38.392636 738.80335 -415.00911 0 25334 -415.00921 -415.00921 104.83747 2.6061225 -129.18814 441.09443 -415.00921 0 Loop time of 0.025336 on 1 procs for 4 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.009112788 -415.009212861 -415.009212861 Force two-norm initial, final = 0.967992 0.623331 Force max component initial, final = 0.891562 0.532322 Final line search alpha, max atom move = 1.79154e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019048 | 0.019048 | 0.019048 | 0.0 | 75.18 Neigh | 0.003541 | 0.003541 | 0.003541 | 0.0 | 13.98 Comm | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.0019 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25334 -414.95843 -414.95843 162.48808 -55.586782 -138.26677 681.31778 -414.95843 0 25380 -414.97571 -414.97571 22.674724 -16.285747 19.135773 65.174146 -414.97571 0 Loop time of 0.088124 on 1 procs for 46 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.958427831 -414.975713775 -414.975713775 Force two-norm initial, final = 0.929344 0.09605 Force max component initial, final = 0.822439 0.0786198 Final line search alpha, max atom move = 9.75389e-07 7.66848e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053286 | 0.053286 | 0.053286 | 0.0 | 60.47 Neigh | 0.025479 | 0.025479 | 0.025479 | 0.0 | 28.91 Comm | 0.0034933 | 0.0034933 | 0.0034933 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.09 Other | | 0.005788 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 55 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25380 -414.93436 -414.93436 150.8251 62.604921 17.265607 372.60477 -414.93436 0 25392 -414.93623 -414.93623 62.36255 60.545382 58.833797 67.70847 -414.93623 0 Loop time of 0.0362329 on 1 procs for 12 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.934357753 -414.936231007 -414.936231007 Force two-norm initial, final = 0.477177 0.154096 Force max component initial, final = 0.45001 0.0817518 Final line search alpha, max atom move = 3.8004e-07 3.1069e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026457 | 0.026457 | 0.026457 | 0.0 | 73.02 Neigh | 0.0057533 | 0.0057533 | 0.0057533 | 0.0 | 15.88 Comm | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.11 Other | | 0.002762 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25392 -414.90161 -414.90161 225.63394 211.68959 67.075432 398.13681 -414.90161 0 25400 -414.90469 -414.90469 53.461953 31.777949 -5.4544759 134.06238 -414.90469 0 25442 -414.90981 -414.90981 17.613002 58.855772 -43.664503 37.647739 -414.90981 0 Loop time of 0.104256 on 1 procs for 50 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.901605782 -414.909813388 -414.909813388 Force two-norm initial, final = 0.565862 0.106629 Force max component initial, final = 0.480964 0.0711473 Final line search alpha, max atom move = 1.06885e-06 7.60461e-08 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064444 | 0.064444 | 0.064444 | 0.0 | 61.81 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 27.24 Comm | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 3.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.08 Other | | 0.007384 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 53 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25442 -414.88628 -414.88628 176.13613 208.14767 -24.235069 344.49581 -414.88628 0 25459 -414.88819 -414.88819 62.608055 89.231247 78.42082 20.172097 -414.88819 0 Loop time of 0.0457489 on 1 procs for 17 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.886279745 -414.888194716 -414.888194716 Force two-norm initial, final = 0.500276 0.155296 Force max component initial, final = 0.416415 0.107884 Final line search alpha, max atom move = 2.95019e-07 3.18278e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028503 | 0.028503 | 0.028503 | 0.0 | 62.30 Neigh | 0.012505 | 0.012505 | 0.012505 | 0.0 | 27.33 Comm | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.002985 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25459 -414.87098 -414.87098 189.24445 198.12204 99.978276 269.63304 -414.87098 0 25500 -414.87532 -414.87532 15.09664 -64.289517 125.0273 -15.447867 -414.87532 0 25501 -414.87532 -414.87532 15.09664 -64.289517 125.0273 -15.447867 -414.87532 0 Loop time of 0.0842619 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870980417 -414.875317129 -414.875317129 Force two-norm initial, final = 0.437852 0.175174 Force max component initial, final = 0.326018 0.151281 Final line search alpha, max atom move = 3.95365e-07 5.98112e-08 Iterations, force evaluations = 42 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055203 | 0.055203 | 0.055203 | 0.0 | 65.51 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 23.76 Comm | 0.0030847 | 0.0030847 | 0.0030847 | 0.0 | 3.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.07 Other | | 0.005874 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 45 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25501 -414.86453 -414.86453 104.5548 6.3390512 145.46282 161.86252 -414.86453 0 25502 -414.86453 -414.86453 104.5548 6.3390512 145.46282 161.86252 -414.86453 0 Loop time of 0.0192671 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86453243 -414.86453243 -414.86453243 Force two-norm initial, final = 0.272237 0.272237 Force max component initial, final = 0.195797 0.195797 Final line search alpha, max atom move = 9.74147e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015945 | 0.015945 | 0.015945 | 0.0 | 82.76 Neigh | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 5.61 Comm | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001673 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25502 -414.858 -414.858 156.09094 45.478335 157.60776 265.18674 -414.858 0 25524 -414.86103 -414.86103 32.400437 33.967126 32.569388 30.664797 -414.86103 0 Loop time of 0.0508771 on 1 procs for 22 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858004326 -414.861029835 -414.861029835 Force two-norm initial, final = 0.389846 0.113597 Force max component initial, final = 0.320783 0.0411135 Final line search alpha, max atom move = 9.27846e-07 3.8147e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035903 | 0.035903 | 0.035903 | 0.0 | 70.57 Neigh | 0.0091443 | 0.0091443 | 0.0091443 | 0.0 | 17.97 Comm | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.003967 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25524 -414.86031 -414.86031 46.700042 53.832794 35.795529 50.471802 -414.86031 0 25525 -414.86031 -414.86031 46.700042 53.832794 35.795529 50.471802 -414.86031 0 Loop time of 0.01406 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860310561 -414.860310561 -414.860310561 Force two-norm initial, final = 0.13123 0.13123 Force max component initial, final = 0.0651496 0.0651496 Final line search alpha, max atom move = 5.85529e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011845 | 0.011845 | 0.011845 | 0.0 | 84.25 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 5.23 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.06 Other | | 0.001066 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25525 -414.86381 -414.86381 19.604264 46.781396 25.802396 -13.771 -414.86381 0 25529 -414.86381 -414.86381 11.626899 36.05549 16.878545 -18.053339 -414.86381 0 Loop time of 0.0228391 on 1 procs for 4 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863809599 -414.863811575 -414.863811575 Force two-norm initial, final = 0.11668 0.109266 Force max component initial, final = 0.0566158 0.0436352 Final line search alpha, max atom move = 8.74225e-07 3.8147e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020075 | 0.020075 | 0.020075 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002115 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25529 -414.87087 -414.87087 -55.104716 -0.099906483 -5.1581453 -160.0561 -414.87087 0 25573 -414.87458 -414.87458 6.8196691 4.5674989 11.750833 4.1406755 -414.87458 0 Loop time of 0.088125 on 1 procs for 44 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870874352 -414.874578819 -414.874578819 Force two-norm initial, final = 0.230573 0.0315764 Force max component initial, final = 0.193705 0.0142176 Final line search alpha, max atom move = 7.62939e-06 1.08471e-07 Iterations, force evaluations = 44 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055932 | 0.055932 | 0.055932 | 0.0 | 63.47 Neigh | 0.022744 | 0.022744 | 0.022744 | 0.0 | 25.81 Comm | 0.0033882 | 0.0033882 | 0.0033882 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.10 Other | | 0.005972 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25573 -414.88565 -414.88565 -91.882173 -60.217447 -17.120143 -198.30893 -414.88565 0 25589 -414.88638 -414.88638 26.485395 64.780032 -29.744319 44.420473 -414.88638 0 Loop time of 0.034831 on 1 procs for 16 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.885651566 -414.886384354 -414.886384354 Force two-norm initial, final = 0.259592 0.108048 Force max component initial, final = 0.23994 0.0783656 Final line search alpha, max atom move = 9.73564e-07 7.62939e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028714 | 0.028714 | 0.028714 | 0.0 | 82.44 Neigh | 0.002212 | 0.002212 | 0.002212 | 0.0 | 6.35 Comm | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002788 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25589 -414.90071 -414.90071 -101.97557 -37.190405 -61.138279 -207.59803 -414.90071 0 25597 -414.9016 -414.9016 -54.855092 -75.678072 -56.929062 -31.958141 -414.9016 0 Loop time of 0.02458 on 1 procs for 8 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.900710877 -414.901603707 -414.901603707 Force two-norm initial, final = 0.281246 0.128525 Force max component initial, final = 0.251118 0.0915189 Final line search alpha, max atom move = 6.51379e-07 5.96135e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017268 | 0.017268 | 0.017268 | 0.0 | 70.25 Neigh | 0.0048227 | 0.0048227 | 0.0048227 | 0.0 | 19.62 Comm | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.26 Other | | 0.001557 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25597 -414.91967 -414.91967 -208.65355 -215.81397 -86.756651 -323.39002 -414.91967 0 25600 -414.9199 -414.9199 178.96928 183.4744 77.934289 275.49916 -414.9199 0 25609 -414.92199 -414.92199 43.567497 45.021962 45.690665 39.989863 -414.92199 0 Loop time of 0.0341811 on 1 procs for 12 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.919665516 -414.921987337 -414.921987337 Force two-norm initial, final = 0.495691 0.110448 Force max component initial, final = 0.391132 0.0552314 Final line search alpha, max atom move = 6.90675e-07 3.8147e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025762 | 0.025762 | 0.025762 | 0.0 | 75.37 Neigh | 0.0046856 | 0.0046856 | 0.0046856 | 0.0 | 13.71 Comm | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 3.34 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.002541 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25609 -414.94613 -414.94613 -121.87847 -112.08716 23.978545 -277.5268 -414.94613 0 25634 -414.9519 -414.9519 7.6020757 12.199035 -5.0122867 15.619478 -414.9519 0 Loop time of 0.050308 on 1 procs for 25 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.946134016 -414.951895684 -414.951895684 Force two-norm initial, final = 0.383678 0.0427375 Force max component initial, final = 0.335505 0.0188868 Final line search alpha, max atom move = 4.49834e-06 8.49591e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033968 | 0.033968 | 0.033968 | 0.0 | 67.52 Neigh | 0.01107 | 0.01107 | 0.01107 | 0.0 | 22.00 Comm | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003386 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25634 -414.98477 -414.98477 -134.97797 -89.265714 -13.255575 -302.41263 -414.98477 0 25642 -414.98622 -414.98622 12.12773 8.4929028 -66.11267 94.002957 -414.98622 0 Loop time of 0.036869 on 1 procs for 8 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.984774412 -414.986224295 -414.986224295 Force two-norm initial, final = 0.396164 0.148612 Force max component initial, final = 0.365424 0.113623 Final line search alpha, max atom move = 3.35732e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027098 | 0.027098 | 0.027098 | 0.0 | 73.50 Neigh | 0.0054388 | 0.0054388 | 0.0054388 | 0.0 | 14.75 Comm | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.003068 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25642 -415.02066 -415.02066 -85.211248 -4.4063435 -68.083658 -183.14374 -415.02066 0 25650 -415.02311 -415.02311 -103.02187 -106.03324 -97.828878 -105.20349 -415.02311 0 Loop time of 0.0330901 on 1 procs for 8 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.020660667 -415.023112873 -415.023112873 Force two-norm initial, final = 0.265611 0.226639 Force max component initial, final = 0.221244 0.12806 Final line search alpha, max atom move = 2.92207e-07 3.74201e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025028 | 0.025028 | 0.025028 | 0.0 | 75.64 Neigh | 0.0041738 | 0.0041738 | 0.0041738 | 0.0 | 12.61 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.002753 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25650 -415.05583 -415.05583 -173.07679 -70.370717 -100.22232 -348.63733 -415.05583 0 25662 -415.05896 -415.05896 17.217098 19.553196 21.358815 10.739282 -415.05896 0 Loop time of 0.0419271 on 1 procs for 12 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.055831297 -415.058955286 -415.058955286 Force two-norm initial, final = 0.458651 0.103463 Force max component initial, final = 0.421136 0.0257908 Final line search alpha, max atom move = 7.39546e-07 1.90735e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029112 | 0.029112 | 0.029112 | 0.0 | 69.44 Neigh | 0.008081 | 0.008081 | 0.008081 | 0.0 | 19.27 Comm | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.11 Other | | 0.00321 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25662 -415.08785 -415.08785 -66.590725 17.926341 10.672162 -228.37068 -415.08785 0 25671 -415.08928 -415.08928 54.588845 41.835756 17.001124 104.92966 -415.08928 0 Loop time of 0.0303721 on 1 procs for 9 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.087850098 -415.089278938 -415.089278938 Force two-norm initial, final = 0.292111 0.171514 Force max component initial, final = 0.275755 0.126741 Final line search alpha, max atom move = 2.66318e-07 3.37534e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020985 | 0.020985 | 0.020985 | 0.0 | 69.09 Neigh | 0.0062292 | 0.0062292 | 0.0062292 | 0.0 | 20.51 Comm | 0.001071 | 0.001071 | 0.001071 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002066 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25671 -415.11094 -415.11094 -55.015594 -40.614944 -1.0011293 -123.43071 -415.11094 0 25700 -415.1177 -415.1177 -14.933808 -35.600941 -10.404507 1.2040243 -415.1177 0 25717 -415.12001 -415.12001 21.92673 27.683991 14.48473 23.611468 -415.12001 0 Loop time of 0.0694702 on 1 procs for 46 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110936394 -415.1200122 -415.1200122 Force two-norm initial, final = 0.206552 0.0631467 Force max component initial, final = 0.149009 0.0334045 Final line search alpha, max atom move = 2.00189e-06 6.6872e-08 Iterations, force evaluations = 46 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050118 | 0.050118 | 0.050118 | 0.0 | 72.14 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 16.80 Comm | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 3.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.005267 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25717 -415.13715 -415.13715 -106.4124 -114.09821 3.5235698 -208.66255 -415.13715 0 25741 -415.13899 -415.13899 30.927729 27.419999 33.545817 31.817371 -415.13899 0 Loop time of 0.0483792 on 1 procs for 24 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137154421 -415.138987078 -415.138987078 Force two-norm initial, final = 0.299942 0.0814457 Force max component initial, final = 0.251822 0.0404687 Final line search alpha, max atom move = 8.87593e-07 3.59198e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032563 | 0.032563 | 0.032563 | 0.0 | 67.31 Neigh | 0.010794 | 0.010794 | 0.010794 | 0.0 | 22.31 Comm | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003263 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25741 -415.14862 -415.14862 -71.900998 -112.69835 49.123204 -152.12785 -415.14862 0 25761 -415.14981 -415.14981 44.797855 47.481024 28.139373 58.773169 -415.14981 0 Loop time of 0.0463619 on 1 procs for 20 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148619256 -415.149806376 -415.149806376 Force two-norm initial, final = 0.247022 0.110979 Force max component initial, final = 0.183546 0.0709185 Final line search alpha, max atom move = 8.13137e-07 5.76665e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030956 | 0.030956 | 0.030956 | 0.0 | 66.77 Neigh | 0.010398 | 0.010398 | 0.010398 | 0.0 | 22.43 Comm | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003258 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25761 -415.15055 -415.15055 -3.4193623 -44.5838 80.862834 -46.537121 -415.15055 0 25763 -415.15059 -415.15059 11.551815 20.584278 -7.2755223 21.346689 -415.15059 0 Loop time of 0.0140231 on 1 procs for 2 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150551526 -415.150585257 -415.150585257 Force two-norm initial, final = 0.137683 0.0685368 Force max component initial, final = 0.0975419 0.0257519 Final line search alpha, max atom move = 2.27424e-06 5.85662e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012523 | 0.012523 | 0.012523 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001112 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25763 -415.14208 -415.14208 19.790596 -16.524921 70.748428 5.1482802 -415.14208 0 25765 -415.14209 -415.14209 3.3543442 -26.123922 44.139514 -7.9525597 -415.14209 0 Loop time of 0.0160441 on 1 procs for 2 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142084599 -415.142087706 -415.142087706 Force two-norm initial, final = 0.106952 0.0873364 Force max component initial, final = 0.0853391 0.0532424 Final line search alpha, max atom move = 1.43296e-06 7.62939e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014233 | 0.014233 | 0.014233 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.06 Other | | 0.001366 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25765 -415.12543 -415.12543 53.108328 -20.951424 123.95269 56.323718 -415.12543 0 25766 -415.12543 -415.12543 53.108328 -20.951424 123.95269 56.323718 -415.12543 0 Loop time of 0.015758 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125429478 -415.125429478 -415.125429478 Force two-norm initial, final = 0.185537 0.185537 Force max component initial, final = 0.149519 0.149519 Final line search alpha, max atom move = 2.55131e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013894 | 0.013894 | 0.013894 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001421 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25766 -415.1023 -415.1023 136.32076 31.543343 182.95052 194.46842 -415.1023 0 25767 -415.1023 -415.1023 136.32076 31.543343 182.95052 194.46842 -415.1023 0 Loop time of 0.0191329 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102297414 -415.102297414 -415.102297414 Force two-norm initial, final = 0.351532 0.351532 Force max component initial, final = 0.23458 0.23458 Final line search alpha, max atom move = 8.13092e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015809 | 0.015809 | 0.015809 | 0.0 | 82.63 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 5.53 Comm | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001659 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25767 -415.07513 -415.07513 250.4062 141.74124 208.65109 400.82627 -415.07513 0 25768 -415.07513 -415.07513 250.4062 141.74124 208.65109 400.82627 -415.07513 0 Loop time of 0.021024 on 1 procs for 1 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.075129922 -415.075129922 -415.075129922 Force two-norm initial, final = 0.609134 0.609134 Force max component initial, final = 0.483501 0.483501 Final line search alpha, max atom move = 1.97244e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017438 | 0.017438 | 0.017438 | 0.0 | 82.95 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 5.43 Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001815 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25768 -415.04694 -415.04694 372.6222 274.32806 198.3335 645.20504 -415.04694 0 25784 -415.05516 -415.05516 94.32832 127.58923 114.35488 41.040847 -415.05516 0 Loop time of 0.0379179 on 1 procs for 16 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046941575 -415.055162558 -415.055162558 Force two-norm initial, final = 0.926752 0.221279 Force max component initial, final = 0.778285 0.153996 Final line search alpha, max atom move = 1.21602e-07 1.87263e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025865 | 0.025865 | 0.025865 | 0.0 | 68.21 Neigh | 0.0081303 | 0.0081303 | 0.0081303 | 0.0 | 21.44 Comm | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002485 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25784 -415.07658 -415.07658 -16.139325 89.342899 48.34327 -186.10414 -415.07658 0 25800 -415.07701 -415.07701 9.2213563 24.541499 20.005471 -16.882901 -415.07701 0 25810 -415.07716 -415.07716 55.322673 95.146016 85.950331 -15.128328 -415.07716 0 Loop time of 0.064261 on 1 procs for 26 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.076584208 -415.077157639 -415.077157639 Force two-norm initial, final = 0.261019 0.159688 Force max component initial, final = 0.224609 0.114807 Final line search alpha, max atom move = 4.20653e-07 4.8294e-08 Iterations, force evaluations = 26 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041514 | 0.041514 | 0.041514 | 0.0 | 64.60 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 24.72 Comm | 0.0023963 | 0.0023963 | 0.0023963 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.0044 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25810 -415.05744 -415.05744 154.88497 200.8739 55.308891 208.47213 -415.05744 0 25811 -415.05744 -415.05744 154.88497 200.8739 55.308891 208.47213 -415.05744 0 Loop time of 0.0221901 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.057441128 -415.057441128 -415.057441128 Force two-norm initial, final = 0.363419 0.363419 Force max component initial, final = 0.251574 0.251574 Final line search alpha, max atom move = 7.58165e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018364 | 0.018364 | 0.018364 | 0.0 | 82.76 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 4.99 Comm | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002021 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25811 -415.04021 -415.04021 216.7936 227.95301 16.509973 405.91782 -415.04021 0 25820 -415.0417 -415.0417 23.832259 29.349121 -36.078516 78.226171 -415.0417 0 Loop time of 0.0323598 on 1 procs for 9 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.040208603 -415.041702862 -415.041702862 Force two-norm initial, final = 0.574839 0.130295 Force max component initial, final = 0.489843 0.094394 Final line search alpha, max atom move = 4.33652e-07 4.09341e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023661 | 0.023661 | 0.023661 | 0.0 | 73.12 Neigh | 0.0051184 | 0.0051184 | 0.0051184 | 0.0 | 15.82 Comm | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002478 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25820 -415.02928 -415.02928 56.526771 7.2744243 -73.063923 235.36981 -415.02928 0 25821 -415.02928 -415.02928 56.526771 7.2744243 -73.063923 235.36981 -415.02928 0 Loop time of 0.01963 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029277752 -415.029277752 -415.029277752 Force two-norm initial, final = 0.307007 0.307007 Force max component initial, final = 0.284132 0.284132 Final line search alpha, max atom move = 6.71289e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016619 | 0.016619 | 0.016619 | 0.0 | 84.66 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 3.74 Comm | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001687 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25821 -415.02143 -415.02143 82.446471 -26.348913 -96.06747 369.7558 -415.02143 0 25824 -415.02151 -415.02151 54.509825 32.054107 14.736736 116.73863 -415.02151 0 Loop time of 0.025198 on 1 procs for 3 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.021425012 -415.0215065 -415.0215065 Force two-norm initial, final = 0.470627 0.171722 Force max component initial, final = 0.44636 0.140867 Final line search alpha, max atom move = 2.20388e-07 3.10454e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020006 | 0.020006 | 0.020006 | 0.0 | 79.40 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 8.58 Comm | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.002219 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25824 -415.01889 -415.01889 87.528902 21.158081 8.4165025 233.01212 -415.01889 0 25825 -415.01889 -415.01889 87.528902 21.158081 8.4165025 233.01212 -415.01889 0 Loop time of 0.0192139 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.018889773 -415.018889773 -415.018889773 Force two-norm initial, final = 0.300293 0.300293 Force max component initial, final = 0.281301 0.281301 Final line search alpha, max atom move = 1.35609e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01583 | 0.01583 | 0.01583 | 0.0 | 82.39 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 5.43 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001707 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25825 -415.02163 -415.02163 132.35182 47.18134 17.706553 332.16755 -415.02163 0 25826 -415.02163 -415.02163 132.35182 47.18134 17.706553 332.16755 -415.02163 0 Loop time of 0.018836 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.021629848 -415.021629848 -415.021629848 Force two-norm initial, final = 0.420894 0.420894 Force max component initial, final = 0.401005 0.401005 Final line search alpha, max atom move = 4.75642e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015476 | 0.015476 | 0.015476 | 0.0 | 82.16 Neigh | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 5.86 Comm | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001678 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25826 -415.02963 -415.02963 185.61687 106.82343 42.489841 407.53733 -415.02963 0 25827 -415.02963 -415.02963 185.61687 106.82343 42.489841 407.53733 -415.02963 0 Loop time of 0.0153861 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029626433 -415.029626433 -415.029626433 Force two-norm initial, final = 0.525141 0.525141 Force max component initial, final = 0.491994 0.491994 Final line search alpha, max atom move = 3.87677e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012993 | 0.012993 | 0.012993 | 0.0 | 84.45 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 4.75 Comm | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001156 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25827 -415.04243 -415.04243 235.61299 178.98679 83.447621 444.40455 -415.04243 0 25828 -415.04243 -415.04243 235.61299 178.98679 83.447621 444.40455 -415.04243 0 Loop time of 0.0191531 on 1 procs for 1 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.042434935 -415.042434935 -415.042434935 Force two-norm initial, final = 0.599819 0.599819 Force max component initial, final = 0.536502 0.536502 Final line search alpha, max atom move = 1.77758e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016252 | 0.016252 | 0.016252 | 0.0 | 84.85 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 3.83 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001537 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25828 -415.05918 -415.05918 263.10281 224.67742 136.69893 427.93208 -415.05918 0 25829 -415.05918 -415.05918 263.10281 224.67742 136.69893 427.93208 -415.05918 0 Loop time of 0.024071 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059178319 -415.059178319 -415.059178319 Force two-norm initial, final = 0.618339 0.618339 Force max component initial, final = 0.516616 0.516616 Final line search alpha, max atom move = 1.846e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019947 | 0.019947 | 0.019947 | 0.0 | 82.87 Neigh | 0.001106 | 0.001106 | 0.001106 | 0.0 | 4.59 Comm | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002251 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25829 -415.07846 -415.07846 244.81951 200.06486 191.9146 342.47908 -415.07846 0 25830 -415.07846 -415.07846 244.81951 200.06486 191.9146 342.47908 -415.07846 0 Loop time of 0.018647 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078459476 -415.078459476 -415.078459476 Force two-norm initial, final = 0.545829 0.545829 Force max component initial, final = 0.413454 0.413454 Final line search alpha, max atom move = 2.30661e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015492 | 0.015492 | 0.015492 | 0.0 | 83.08 Neigh | 0.001039 | 0.001039 | 0.001039 | 0.0 | 5.57 Comm | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001511 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25830 -415.09873 -415.09873 172.12232 88.548244 234.88009 192.93862 -415.09873 0 25831 -415.09873 -415.09873 172.12232 88.548244 234.88009 192.93862 -415.09873 0 Loop time of 0.0219049 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098733017 -415.098733017 -415.098733017 Force two-norm initial, final = 0.40854 0.40854 Force max component initial, final = 0.283556 0.283556 Final line search alpha, max atom move = 6.72653e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018124 | 0.018124 | 0.018124 | 0.0 | 82.74 Neigh | 0.001143 | 0.001143 | 0.001143 | 0.0 | 5.22 Comm | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001929 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25831 -415.11858 -415.11858 61.193945 -75.148635 252.20549 6.524978 -415.11858 0 25841 -415.1213 -415.1213 108.19271 149.50239 61.959253 113.11649 -415.1213 0 Loop time of 0.0225821 on 1 procs for 10 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.118576929 -415.121298656 -415.121298656 Force two-norm initial, final = 0.370453 0.242353 Force max component initial, final = 0.304472 0.18054 Final line search alpha, max atom move = 1.72926e-07 3.12201e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020121 | 0.020121 | 0.020121 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001838 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25841 -415.14062 -415.14062 -7.699669 5.2940835 45.159274 -73.552364 -415.14062 0 25853 -415.14147 -415.14147 79.380595 89.398159 57.726244 91.017382 -415.14147 0 Loop time of 0.0451949 on 1 procs for 12 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140623249 -415.141470412 -415.141470412 Force two-norm initial, final = 0.134424 0.169845 Force max component initial, final = 0.0887862 0.109871 Final line search alpha, max atom move = 3.47198e-07 3.8147e-08 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032126 | 0.032126 | 0.032126 | 0.0 | 71.08 Neigh | 0.0079126 | 0.0079126 | 0.0079126 | 0.0 | 17.51 Comm | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.10 Other | | 0.003546 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25853 -415.15726 -415.15726 -14.853129 8.3738504 10.146617 -63.079854 -415.15726 0 25859 -415.15748 -415.15748 43.463622 71.368341 81.778172 -22.755646 -415.15748 0 Loop time of 0.0276558 on 1 procs for 6 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157256184 -415.157483834 -415.157483834 Force two-norm initial, final = 0.0983548 0.138608 Force max component initial, final = 0.0761343 0.0986998 Final line search alpha, max atom move = 3.86495e-07 3.8147e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02071 | 0.02071 | 0.02071 | 0.0 | 74.88 Neigh | 0.0032308 | 0.0032308 | 0.0032308 | 0.0 | 11.68 Comm | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.002806 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25859 -415.16678 -415.16678 -17.626062 53.669672 19.122926 -125.67078 -415.16678 0 25861 -415.16685 -415.16685 45.133324 53.036383 48.05878 34.304808 -415.16685 0 Loop time of 0.0154989 on 1 procs for 2 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.166782451 -415.166853455 -415.166853455 Force two-norm initial, final = 0.179677 0.116825 Force max component initial, final = 0.151666 0.0639959 Final line search alpha, max atom move = 4.54565e-07 2.90903e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013156 | 0.013156 | 0.013156 | 0.0 | 84.88 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.75 Comm | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001152 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25861 -415.16793 -415.16793 30.60909 99.510761 -6.7402535 -0.94323798 -415.16793 0 25862 -415.16793 -415.16793 30.60909 99.510761 -6.7402535 -0.94323798 -415.16793 0 Loop time of 0.016263 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.167931745 -415.167931745 -415.167931745 Force two-norm initial, final = 0.140763 0.140763 Force max component initial, final = 0.120084 0.120084 Final line search alpha, max atom move = 3.17668e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014452 | 0.014452 | 0.014452 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001348 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25862 -415.15997 -415.15997 71.823878 209.51179 -35.1142 41.074042 -415.15997 0 25863 -415.15997 -415.15997 71.823878 209.51179 -35.1142 41.074042 -415.15997 0 Loop time of 0.0218792 on 1 procs for 1 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159966932 -415.159966932 -415.159966932 Force two-norm initial, final = 0.265811 0.265811 Force max component initial, final = 0.252828 0.252828 Final line search alpha, max atom move = 1.50881e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019298 | 0.019298 | 0.019298 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.00197 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25863 -415.14273 -415.14273 153.31331 347.42487 -38.25105 150.76609 -415.14273 0 25866 -415.14282 -415.14282 15.296944 25.332784 6.9403651 13.617683 -415.14282 0 Loop time of 0.016572 on 1 procs for 3 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14273382 -415.142817562 -415.142817562 Force two-norm initial, final = 0.459896 0.0419797 Force max component initial, final = 0.419254 0.0305631 Final line search alpha, max atom move = 4.99255e-06 1.52588e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014796 | 0.014796 | 0.014796 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001292 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25866 -415.11658 -415.11658 104.39776 131.55618 15.148861 166.48824 -415.11658 0 25895 -415.11659 -415.11659 50.577894 74.270201 -27.195405 104.65888 -415.11659 0 Loop time of 0.100046 on 1 procs for 29 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.116582459 -415.116586502 -415.116586502 Force two-norm initial, final = 0.269149 0.177697 Force max component initial, final = 0.200947 0.126324 Final line search alpha, max atom move = 0.0197903 0.0025 Iterations, force evaluations = 29 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061557 | 0.061557 | 0.061557 | 0.0 | 61.53 Neigh | 0.027683 | 0.027683 | 0.027683 | 0.0 | 27.67 Comm | 0.003871 | 0.003871 | 0.003871 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.006845 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25895 -415.0816 -415.0816 118.91684 100.00068 -21.854288 278.60412 -415.0816 0 25896 -415.0816 -415.0816 118.91684 100.00068 -21.854288 278.60412 -415.0816 0 Loop time of 0.016432 on 1 procs for 1 steps with 116 atoms 121.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.081595005 -415.081595005 -415.081595005 Force two-norm initial, final = 0.393034 0.393034 Force max component initial, final = 0.336292 0.336292 Final line search alpha, max atom move = 5.67171e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014011 | 0.014011 | 0.014011 | 0.0 | 85.27 Neigh | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 4.50 Comm | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.0012 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25896 -415.0383 -415.0383 158.97759 37.146343 -25.047874 464.83431 -415.0383 0 25900 -415.03987 -415.03987 905.80175 1034.1607 1057.0206 626.22386 -415.03987 0 25913 -415.04465 -415.04465 78.254269 68.588621 41.615712 124.55847 -415.04465 0 Loop time of 0.041321 on 1 procs for 17 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.03830176 -415.044650203 -415.044650203 Force two-norm initial, final = 0.61715 0.182225 Force max component initial, final = 0.561083 0.150301 Final line search alpha, max atom move = 2.53804e-07 3.8147e-08 Iterations, force evaluations = 17 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029109 | 0.029109 | 0.029109 | 0.0 | 70.45 Neigh | 0.0078464 | 0.0078464 | 0.0078464 | 0.0 | 18.99 Comm | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.13 Other | | 0.002845 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25913 -414.999 -414.999 115.76115 -25.035118 35.444054 336.87451 -414.999 0 25914 -414.999 -414.999 115.76115 -25.035118 35.444054 336.87451 -414.999 0 Loop time of 0.022985 on 1 procs for 1 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.999000158 -414.999000158 -414.999000158 Force two-norm initial, final = 0.423085 0.423085 Force max component initial, final = 0.406717 0.406717 Final line search alpha, max atom move = 4.68962e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019087 | 0.019087 | 0.019087 | 0.0 | 83.04 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 4.69 Comm | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.002105 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25914 -414.94946 -414.94946 186.12644 -73.192816 32.9028 598.66935 -414.94946 0 25941 -414.9569 -414.9569 47.590366 39.292264 49.477864 54.00097 -414.9569 0 Loop time of 0.0599139 on 1 procs for 27 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.949457571 -414.95690345 -414.95690345 Force two-norm initial, final = 0.759219 0.12218 Force max component initial, final = 0.722789 0.0651583 Final line search alpha, max atom move = 4.59791e-07 2.99592e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038733 | 0.038733 | 0.038733 | 0.0 | 64.65 Neigh | 0.014912 | 0.014912 | 0.014912 | 0.0 | 24.89 Comm | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.004002 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25941 -414.91529 -414.91529 191.32222 123.80304 64.946702 385.21692 -414.91529 0 25942 -414.91529 -414.91529 191.32222 123.80304 64.946702 385.21692 -414.91529 0 Loop time of 0.0202069 on 1 procs for 1 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.915292463 -414.915292463 -414.915292463 Force two-norm initial, final = 0.508107 0.508107 Force max component initial, final = 0.465296 0.465296 Final line search alpha, max atom move = 4.09922e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017095 | 0.017095 | 0.017095 | 0.0 | 84.60 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 3.59 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001776 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25942 -414.87815 -414.87815 374.18072 280.80233 94.449067 747.29074 -414.87815 0 25978 -414.89233 -414.89233 69.463358 37.375413 92.99752 78.017143 -414.89233 0 Loop time of 0.076632 on 1 procs for 36 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.878152272 -414.892330047 -414.892330047 Force two-norm initial, final = 0.997989 0.159429 Force max component initial, final = 0.902638 0.112485 Final line search alpha, max atom move = 3.46312e-07 3.89547e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050098 | 0.050098 | 0.050098 | 0.0 | 65.38 Neigh | 0.018128 | 0.018128 | 0.018128 | 0.0 | 23.66 Comm | 0.0027964 | 0.0027964 | 0.0027964 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.00555 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25978 -414.87137 -414.87137 245.25345 196.11873 135.26339 404.37824 -414.87137 0 26000 -414.87366 -414.87366 -22.26772 65.15935 0.066214472 -132.02872 -414.87366 0 26016 -414.87523 -414.87523 14.401111 -52.719059 20.277402 75.64499 -414.87523 0 Loop time of 0.0834069 on 1 procs for 38 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871369916 -414.875226107 -414.875226107 Force two-norm initial, final = 0.57925 0.136984 Force max component initial, final = 0.488886 0.0914571 Final line search alpha, max atom move = 4.17102e-07 3.8147e-08 Iterations, force evaluations = 38 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052055 | 0.052055 | 0.052055 | 0.0 | 62.41 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 27.09 Comm | 0.0031104 | 0.0031104 | 0.0031104 | 0.0 | 3.73 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.005538 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 54 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26016 -414.86233 -414.86233 154.23743 67.872077 59.080411 335.75979 -414.86233 0 26017 -414.86233 -414.86233 154.23743 67.872077 59.080411 335.75979 -414.86233 0 Loop time of 0.0200071 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862333396 -414.862333396 -414.862333396 Force two-norm initial, final = 0.430807 0.430807 Force max component initial, final = 0.406129 0.406129 Final line search alpha, max atom move = 4.69642e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016772 | 0.016772 | 0.016772 | 0.0 | 83.83 Neigh | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 4.55 Comm | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001733 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26017 -414.85308 -414.85308 255.3807 150.72261 88.034819 527.38466 -414.85308 0 26044 -414.8586 -414.8586 -44.382516 -64.531147 -72.694349 4.0779477 -414.8586 0 Loop time of 0.0592301 on 1 procs for 27 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853079766 -414.858602494 -414.858602494 Force two-norm initial, final = 0.686079 0.130862 Force max component initial, final = 0.637914 0.0879946 Final line search alpha, max atom move = 4.72727e-07 4.15974e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037246 | 0.037246 | 0.037246 | 0.0 | 62.88 Neigh | 0.015766 | 0.015766 | 0.015766 | 0.0 | 26.62 Comm | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.003919 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26044 -414.85483 -414.85483 12.924272 -13.479249 -56.66642 108.91848 -414.85483 0 26100 -414.86069 -414.86069 -93.357319 -76.851688 -186.12093 -17.099341 -414.86069 0 26103 -414.86082 -414.86082 9.0062095 -8.8200987 65.139918 -29.301191 -414.86082 0 Loop time of 0.0991049 on 1 procs for 59 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854832887 -414.860818607 -414.860818607 Force two-norm initial, final = 0.164742 0.0917884 Force max component initial, final = 0.13183 0.0788706 Final line search alpha, max atom move = 1.2367e-06 9.7539e-08 Iterations, force evaluations = 59 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06722 | 0.06722 | 0.06722 | 0.0 | 67.83 Neigh | 0.021017 | 0.021017 | 0.021017 | 0.0 | 21.21 Comm | 0.0036151 | 0.0036151 | 0.0036151 | 0.0 | 3.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.09 Other | | 0.007136 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 47 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26103 -414.86068 -414.86068 22.249158 10.7579 67.602591 -11.613017 -414.86068 0 26104 -414.86068 -414.86068 22.249158 10.7579 67.602591 -11.613017 -414.86068 0 Loop time of 0.0131879 on 1 procs for 1 steps with 116 atoms 121.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860683494 -414.860683494 -414.860683494 Force two-norm initial, final = 0.0896154 0.0896154 Force max component initial, final = 0.0818355 0.0818355 Final line search alpha, max atom move = 9.32284e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01169 | 0.01169 | 0.01169 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.11 Other | | 0.001133 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26104 -414.86316 -414.86316 -10.501599 -4.2470288 55.306918 -82.564686 -414.86316 0 26141 -414.8646 -414.8646 61.28663 -25.454728 116.50914 92.80548 -414.8646 0 Loop time of 0.077548 on 1 procs for 37 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863157462 -414.864597153 -414.864597153 Force two-norm initial, final = 0.123865 0.184662 Force max component initial, final = 0.0999477 0.141024 Final line search alpha, max atom move = 2.705e-07 3.8147e-08 Iterations, force evaluations = 37 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050785 | 0.050785 | 0.050785 | 0.0 | 65.49 Neigh | 0.018192 | 0.018192 | 0.018192 | 0.0 | 23.46 Comm | 0.0028934 | 0.0028934 | 0.0028934 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.005618 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26141 -414.86912 -414.86912 -12.927703 -74.563948 90.524201 -54.743364 -414.86912 0 26143 -414.86915 -414.86915 33.874899 36.126249 30.234026 35.264422 -414.86915 0 Loop time of 0.017246 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869118202 -414.869147023 -414.869147023 Force two-norm initial, final = 0.165573 0.0889634 Force max component initial, final = 0.10957 0.0437301 Final line search alpha, max atom move = 1.12433e-06 4.91671e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015185 | 0.015185 | 0.015185 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.001557 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26143 -414.8753 -414.8753 -73.47534 -43.82414 -6.8113038 -169.79058 -414.8753 0 26170 -414.87729 -414.87729 14.93359 9.86038 16.507035 18.433355 -414.87729 0 Loop time of 0.063524 on 1 procs for 27 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875297488 -414.877290159 -414.877290159 Force two-norm initial, final = 0.238295 0.040241 Force max component initial, final = 0.2055 0.022311 Final line search alpha, max atom move = 6.74527e-06 1.50494e-07 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040315 | 0.040315 | 0.040315 | 0.0 | 63.46 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 25.74 Comm | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.00434 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26170 -414.88746 -414.88746 -125.25014 -104.44282 -29.928177 -241.37944 -414.88746 0 26177 -414.88849 -414.88849 31.004688 -59.465867 -2.7250704 155.205 -414.88849 0 Loop time of 0.0244801 on 1 procs for 7 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.887461625 -414.888493238 -414.888493238 Force two-norm initial, final = 0.332225 0.206912 Force max component initial, final = 0.292069 0.187845 Final line search alpha, max atom move = 2.07437e-07 3.89659e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017904 | 0.017904 | 0.017904 | 0.0 | 73.14 Neigh | 0.0040281 | 0.0040281 | 0.0040281 | 0.0 | 16.45 Comm | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.001694 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26177 -414.90342 -414.90342 -136.21665 -208.74585 -52.723355 -147.18075 -414.90342 0 26194 -414.90658 -414.90658 69.744178 31.998283 104.37558 72.85867 -414.90658 0 Loop time of 0.0329518 on 1 procs for 17 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.903416991 -414.906577117 -414.906577117 Force two-norm initial, final = 0.334624 0.172191 Force max component initial, final = 0.252503 0.126201 Final line search alpha, max atom move = 2.31893e-07 2.92652e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029223 | 0.029223 | 0.029223 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.13 Other | | 0.002765 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26194 -414.92901 -414.92901 -109.45676 -129.72383 60.290673 -258.93714 -414.92901 0 26200 -414.93128 -414.93128 300.93075 310.47623 520.03408 72.281939 -414.93128 0 26204 -414.9315 -414.9315 29.283694 32.133818 -4.6918426 60.409107 -414.9315 0 Loop time of 0.0361471 on 1 procs for 10 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.929006591 -414.931500705 -414.931500705 Force two-norm initial, final = 0.389213 0.117702 Force max component initial, final = 0.313079 0.0730517 Final line search alpha, max atom move = 5.77743e-07 4.22051e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025651 | 0.025651 | 0.025651 | 0.0 | 70.96 Neigh | 0.0065289 | 0.0065289 | 0.0065289 | 0.0 | 18.06 Comm | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 3.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002681 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26204 -414.95987 -414.95987 -127.13954 -83.510253 -36.590145 -261.31822 -414.95987 0 26234 -414.96863 -414.96863 45.246785 90.950093 27.60726 17.183002 -414.96863 0 Loop time of 0.059638 on 1 procs for 30 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.959871284 -414.968630421 -414.968630421 Force two-norm initial, final = 0.377916 0.151266 Force max component initial, final = 0.315867 0.109881 Final line search alpha, max atom move = 3.47165e-07 3.8147e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038197 | 0.038197 | 0.038197 | 0.0 | 64.05 Neigh | 0.015138 | 0.015138 | 0.015138 | 0.0 | 25.38 Comm | 0.0022652 | 0.0022652 | 0.0022652 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.003983 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26234 -415.00478 -415.00478 -55.52595 92.409638 15.153674 -274.14116 -415.00478 0 26259 -415.00972 -415.00972 33.94267 32.910042 6.9230368 61.994932 -415.00972 0 Loop time of 0.062427 on 1 procs for 25 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.004781618 -415.009719678 -415.009719678 Force two-norm initial, final = 0.365916 0.0997189 Force max component initial, final = 0.33119 0.0749292 Final line search alpha, max atom move = 7.02615e-07 5.26464e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04086 | 0.04086 | 0.04086 | 0.0 | 65.45 Neigh | 0.014302 | 0.014302 | 0.014302 | 0.0 | 22.91 Comm | 0.0023873 | 0.0023873 | 0.0023873 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004827 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26259 -415.04465 -415.04465 -37.29072 81.852285 1.3165637 -195.04101 -415.04465 0 26281 -415.04836 -415.04836 49.845811 56.350288 -10.239195 103.42634 -415.04836 0 Loop time of 0.0458491 on 1 procs for 22 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.044649769 -415.048358459 -415.048358459 Force two-norm initial, final = 0.281176 0.155869 Force max component initial, final = 0.235563 0.124958 Final line search alpha, max atom move = 2.85402e-07 3.56633e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030988 | 0.030988 | 0.030988 | 0.0 | 67.59 Neigh | 0.0099123 | 0.0099123 | 0.0099123 | 0.0 | 21.62 Comm | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003244 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26281 -415.07893 -415.07893 -33.823207 62.254408 -17.639751 -146.08428 -415.07893 0 26292 -415.079 -415.079 17.380573 24.445355 17.568671 10.127693 -415.079 0 Loop time of 0.038182 on 1 procs for 11 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078930746 -415.079001286 -415.079001286 Force two-norm initial, final = 0.226965 0.124906 Force max component initial, final = 0.176392 0.0367494 Final line search alpha, max atom move = 6.46334e-07 2.37524e-08 Iterations, force evaluations = 11 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032191 | 0.032191 | 0.032191 | 0.0 | 84.31 Neigh | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 3.87 Comm | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.003322 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26292 -415.1014 -415.1014 -93.015463 -57.724899 3.5969576 -224.91845 -415.1014 0 26300 -415.10544 -415.10544 48.268201 66.327963 86.353215 -7.8765756 -415.10544 0 26331 -415.11185 -415.11185 35.277195 22.433297 25.788022 57.610267 -415.11185 0 Loop time of 0.0742002 on 1 procs for 39 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.101401788 -415.111847714 -415.111847714 Force two-norm initial, final = 0.33752 0.111145 Force max component initial, final = 0.271561 0.0695818 Final line search alpha, max atom move = 5.44344e-07 3.78764e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046466 | 0.046466 | 0.046466 | 0.0 | 62.62 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 26.93 Comm | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.004899 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26331 -415.13111 -415.13111 -104.54426 -136.72245 16.649671 -193.55999 -415.13111 0 26339 -415.13253 -415.13253 49.624762 46.286799 56.567521 46.019965 -415.13253 0 Loop time of 0.0220242 on 1 procs for 8 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131107831 -415.132528313 -415.132528313 Force two-norm initial, final = 0.312515 0.124581 Force max component initial, final = 0.233599 0.0682421 Final line search alpha, max atom move = 4.40903e-07 3.00881e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016898 | 0.016898 | 0.016898 | 0.0 | 76.73 Neigh | 0.0028656 | 0.0028656 | 0.0028656 | 0.0 | 13.01 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.0015 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26339 -415.14422 -415.14422 -73.036546 -128.17428 66.513215 -157.44858 -415.14422 0 26384 -415.15144 -415.15144 10.55379 -10.247073 26.747571 15.160873 -415.15144 0 Loop time of 0.0882668 on 1 procs for 45 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144223805 -415.15144325 -415.15144325 Force two-norm initial, final = 0.274854 0.0574057 Force max component initial, final = 0.189969 0.0322542 Final line search alpha, max atom move = 2.75193e-06 8.87611e-08 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051466 | 0.051466 | 0.051466 | 0.0 | 58.31 Neigh | 0.027647 | 0.027647 | 0.027647 | 0.0 | 31.32 Comm | 0.0035062 | 0.0035062 | 0.0035062 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.07 Other | | 0.005586 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 60 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26384 -415.15587 -415.15587 -68.5069 -144.3889 73.339015 -134.47081 -415.15587 0 26387 -415.15592 -415.15592 65.117161 25.235623 143.30415 26.811707 -415.15592 0 Loop time of 0.036346 on 1 procs for 3 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.155871843 -415.155922951 -415.155922951 Force two-norm initial, final = 0.259942 0.186986 Force max component initial, final = 0.174158 0.172806 Final line search alpha, max atom move = 2.2075e-07 3.8147e-08 Iterations, force evaluations = 3 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030924 | 0.030924 | 0.030924 | 0.0 | 85.08 Neigh | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 3.15 Comm | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.003218 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26387 -415.15073 -415.15073 49.997396 -40.794125 215.14375 -24.357432 -415.15073 0 26388 -415.15073 -415.15073 49.997396 -40.794125 215.14375 -24.357432 -415.15073 0 Loop time of 0.01545 on 1 procs for 1 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150731047 -415.150731047 -415.150731047 Force two-norm initial, final = 0.271143 0.271143 Force max component initial, final = 0.259453 0.259453 Final line search alpha, max atom move = 1.47029e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013638 | 0.013638 | 0.013638 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001376 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26388 -415.13714 -415.13714 89.908798 -40.096041 291.13934 18.683097 -415.13714 0 26391 -415.13715 -415.13715 59.707138 41.771487 87.186542 50.163383 -415.13715 0 Loop time of 0.0174921 on 1 procs for 3 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13714444 -415.137153827 -415.137153827 Force two-norm initial, final = 0.358385 0.139907 Force max component initial, final = 0.3511 0.10511 Final line search alpha, max atom move = 5.16882e-07 5.43295e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015417 | 0.015417 | 0.015417 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001576 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26391 -415.1171 -415.1171 145.40271 110.40517 144.9181 180.88486 -415.1171 0 26392 -415.1171 -415.1171 145.40271 110.40517 144.9181 180.88486 -415.1171 0 Loop time of 0.0171111 on 1 procs for 1 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.117101263 -415.117101263 -415.117101263 Force two-norm initial, final = 0.320601 0.320601 Force max component initial, final = 0.218146 0.218146 Final line search alpha, max atom move = 8.74344e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014227 | 0.014227 | 0.014227 | 0.0 | 83.14 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 6.13 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001344 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26392 -415.09313 -415.09313 265.82215 240.32083 171.90424 385.24137 -415.09313 0 26400 -415.09518 -415.09518 12.562359 4.2506424 29.038521 4.397915 -415.09518 0 26407 -415.09565 -415.09565 30.869017 20.799342 52.59635 19.211359 -415.09565 0 Loop time of 0.0368462 on 1 procs for 15 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093131982 -415.095647351 -415.095647351 Force two-norm initial, final = 0.605027 0.0882263 Force max component initial, final = 0.464599 0.0634637 Final line search alpha, max atom move = 9.85093e-07 6.25177e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02641 | 0.02641 | 0.02641 | 0.0 | 71.68 Neigh | 0.006381 | 0.006381 | 0.006381 | 0.0 | 17.32 Comm | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 3.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002748 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26407 -415.07277 -415.07277 157.4528 170.34855 45.87204 256.13782 -415.07277 0 26430 -415.07488 -415.07488 29.426033 31.253748 20.102313 36.922037 -415.07488 0 Loop time of 0.053791 on 1 procs for 23 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.072767362 -415.074882488 -415.074882488 Force two-norm initial, final = 0.392644 0.0773228 Force max component initial, final = 0.309021 0.0445422 Final line search alpha, max atom move = 1.71285e-06 7.62939e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035263 | 0.035263 | 0.035263 | 0.0 | 65.56 Neigh | 0.01285 | 0.01285 | 0.01285 | 0.0 | 23.89 Comm | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003711 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26430 -415.09478 -415.09478 -94.139661 -13.161113 -77.275009 -191.98286 -415.09478 0 26444 -415.09595 -415.09595 27.467573 -23.953726 8.2535657 98.102878 -415.09595 0 Loop time of 0.0307209 on 1 procs for 14 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.094784594 -415.095954271 -415.095954271 Force two-norm initial, final = 0.269547 0.131217 Force max component initial, final = 0.231684 0.118419 Final line search alpha, max atom move = 6.20889e-07 7.35249e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020425 | 0.020425 | 0.020425 | 0.0 | 66.49 Neigh | 0.0072939 | 0.0072939 | 0.0072939 | 0.0 | 23.74 Comm | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.00186 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26444 -415.07824 -415.07824 142.01094 85.225442 2.4540808 338.35331 -415.07824 0 26447 -415.07828 -415.07828 19.910338 24.400907 30.225406 5.1047023 -415.07828 0 Loop time of 0.018317 on 1 procs for 3 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.078242137 -415.078282122 -415.078282122 Force two-norm initial, final = 0.427146 0.0863805 Force max component initial, final = 0.408224 0.0364823 Final line search alpha, max atom move = 1.28894e-06 4.70235e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014235 | 0.014235 | 0.014235 | 0.0 | 77.71 Neigh | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 12.13 Comm | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001269 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26447 -415.06294 -415.06294 102.76469 57.451877 25.87479 224.96739 -415.06294 0 26448 -415.06294 -415.06294 102.76469 57.451877 25.87479 224.96739 -415.06294 0 Loop time of 0.0167289 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062944278 -415.062944278 -415.062944278 Force two-norm initial, final = 0.305161 0.305161 Force max component initial, final = 0.271473 0.271473 Final line search alpha, max atom move = 7.02592e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014172 | 0.014172 | 0.014172 | 0.0 | 84.72 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 4.30 Comm | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001343 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26448 -415.05108 -415.05108 165.57014 43.326098 30.056906 423.32743 -415.05108 0 26459 -415.05391 -415.05391 45.692348 18.347637 5.2425279 113.48688 -415.05391 0 Loop time of 0.032928 on 1 procs for 11 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.051080496 -415.053909996 -415.053909996 Force two-norm initial, final = 0.537052 0.16283 Force max component initial, final = 0.510838 0.136917 Final line search alpha, max atom move = 2.78614e-07 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022402 | 0.022402 | 0.022402 | 0.0 | 68.03 Neigh | 0.0071228 | 0.0071228 | 0.0071228 | 0.0 | 21.63 Comm | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002187 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26459 -415.04762 -415.04762 93.120085 0.15885833 11.831241 267.37016 -415.04762 0 26470 -415.04867 -415.04867 50.020825 47.388971 36.594125 66.07938 -415.04867 0 Loop time of 0.044379 on 1 procs for 11 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.04761778 -415.04866544 -415.04866544 Force two-norm initial, final = 0.334425 0.126231 Force max component initial, final = 0.322732 0.0797385 Final line search alpha, max atom move = 6.19183e-07 4.93727e-08 Iterations, force evaluations = 11 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029959 | 0.029959 | 0.029959 | 0.0 | 67.51 Neigh | 0.0092685 | 0.0092685 | 0.0092685 | 0.0 | 20.88 Comm | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.16 Other | | 0.003475 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26470 -415.04718 -415.04718 93.902052 46.386337 46.000615 189.3192 -415.04718 0 26471 -415.04718 -415.04718 93.902052 46.386337 46.000615 189.3192 -415.04718 0 Loop time of 0.0203149 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.04717829 -415.04717829 -415.04717829 Force two-norm initial, final = 0.254011 0.254011 Force max component initial, final = 0.228537 0.228537 Final line search alpha, max atom move = 1.66918e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016742 | 0.016742 | 0.016742 | 0.0 | 82.41 Neigh | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 5.15 Comm | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001867 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26471 -415.0504 -415.0504 138.99585 74.084702 55.226661 287.67619 -415.0504 0 26473 -415.0504 -415.0504 23.247177 -29.035762 -45.530392 144.30769 -415.0504 0 Loop time of 0.0225332 on 1 procs for 2 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.050396716 -415.05039712 -415.05039712 Force two-norm initial, final = 0.374666 0.20482 Force max component initial, final = 0.347269 0.17421 Final line search alpha, max atom move = 2.18972e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017755 | 0.017755 | 0.017755 | 0.0 | 78.79 Neigh | 0.002142 | 0.002142 | 0.002142 | 0.0 | 9.51 Comm | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001907 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26473 -415.05824 -415.05824 64.981668 22.730569 -36.851275 209.06571 -415.05824 0 26474 -415.05824 -415.05824 64.981668 22.730569 -36.851275 209.06571 -415.05824 0 Loop time of 0.0184941 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.058242905 -415.058242905 -415.058242905 Force two-norm initial, final = 0.27214 0.27214 Force max component initial, final = 0.252413 0.252413 Final line search alpha, max atom move = 1.51129e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015665 | 0.015665 | 0.015665 | 0.0 | 84.70 Neigh | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 3.96 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001519 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26474 -415.07023 -415.07023 96.939235 80.120683 -23.286563 233.98359 -415.07023 0 26475 -415.07023 -415.07023 96.939235 80.120683 -23.286563 233.98359 -415.07023 0 Loop time of 0.022526 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.070225631 -415.070225631 -415.070225631 Force two-norm initial, final = 0.310804 0.310804 Force max component initial, final = 0.282498 0.282498 Final line search alpha, max atom move = 6.75173e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018614 | 0.018614 | 0.018614 | 0.0 | 82.63 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 5.03 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.002075 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26475 -415.08547 -415.08547 104.21049 107.97235 -0.83085164 205.48999 -415.08547 0 26476 -415.08547 -415.08547 104.21049 107.97235 -0.83085164 205.48999 -415.08547 0 Loop time of 0.0179532 on 1 procs for 1 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.085465891 -415.085465891 -415.085465891 Force two-norm initial, final = 0.288529 0.288529 Force max component initial, final = 0.248096 0.248096 Final line search alpha, max atom move = 7.68793e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015108 | 0.015108 | 0.015108 | 0.0 | 84.15 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.27 Comm | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001528 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26476 -415.10266 -415.10266 68.99838 66.391062 27.451774 113.1523 -415.10266 0 26490 -415.10266 -415.10266 59.573741 57.07044 19.30231 102.34847 -415.10266 0 Loop time of 0.0553889 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102661794 -415.102663248 -415.102663248 Force two-norm initial, final = 0.173491 0.156432 Force max component initial, final = 0.136613 0.12357 Final line search alpha, max atom move = 3.08707e-07 3.8147e-08 Iterations, force evaluations = 14 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037706 | 0.037706 | 0.037706 | 0.0 | 68.08 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 21.07 Comm | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.003842 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26490 -415.1204 -415.1204 -24.608283 -70.308676 43.61244 -47.128614 -415.1204 0 26500 -415.12126 -415.12126 -267.43549 -230.86546 -287.31591 -284.12511 -415.12126 0 26508 -415.12158 -415.12158 48.407199 2.5225744 81.142674 61.556349 -415.12158 0 Loop time of 0.0388401 on 1 procs for 18 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120400955 -415.121578543 -415.121578543 Force two-norm initial, final = 0.147732 0.126047 Force max component initial, final = 0.0848876 0.0979536 Final line search alpha, max atom move = 6.66158e-07 6.52526e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030216 | 0.030216 | 0.030216 | 0.0 | 77.80 Neigh | 0.0040298 | 0.0040298 | 0.0040298 | 0.0 | 10.38 Comm | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.003255 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26508 -415.13936 -415.13936 -68.58559 -175.39388 87.71553 -118.07842 -415.13936 0 26513 -415.13948 -415.13948 74.978743 65.712539 94.237452 64.986238 -415.13948 0 Loop time of 0.0217581 on 1 procs for 5 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139355183 -415.139476921 -415.139476921 Force two-norm initial, final = 0.283551 0.170691 Force max component initial, final = 0.211739 0.11372 Final line search alpha, max atom move = 3.24235e-07 3.68719e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019192 | 0.019192 | 0.019192 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.001953 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26513 -415.15526 -415.15526 -40.391915 -93.727481 76.47905 -103.92731 -415.15526 0 26524 -415.15673 -415.15673 11.927096 14.947578 -1.465536 22.299246 -415.15673 0 Loop time of 0.0340421 on 1 procs for 11 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.155259751 -415.156726654 -415.156726654 Force two-norm initial, final = 0.226583 0.0510655 Force max component initial, final = 0.125438 0.0269155 Final line search alpha, max atom move = 3.68339e-06 9.91405e-08 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025472 | 0.025472 | 0.025472 | 0.0 | 74.83 Neigh | 0.0046375 | 0.0046375 | 0.0046375 | 0.0 | 13.62 Comm | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002767 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26524 -415.16934 -415.16934 -70.360965 -65.098588 -42.886267 -103.09804 -415.16934 0 26530 -415.16999 -415.16999 37.254993 49.859014 -91.511113 153.41708 -415.16999 0 Loop time of 0.0225821 on 1 procs for 6 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169335061 -415.169989999 -415.169989999 Force two-norm initial, final = 0.168621 0.225741 Force max component initial, final = 0.124426 0.185176 Final line search alpha, max atom move = 2.0339e-07 3.76628e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017165 | 0.017165 | 0.017165 | 0.0 | 76.01 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 14.16 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001496 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26530 -415.17616 -415.17616 3.3669115 62.084398 -142.34565 90.361983 -415.17616 0 26531 -415.17616 -415.17616 3.3669115 62.084398 -142.34565 90.361983 -415.17616 0 Loop time of 0.0146711 on 1 procs for 1 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176156663 -415.176156663 -415.176156663 Force two-norm initial, final = 0.218629 0.218629 Force max component initial, final = 0.171766 0.171766 Final line search alpha, max atom move = 2.22087e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013175 | 0.013175 | 0.013175 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.05 Other | | 0.001118 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26531 -415.17337 -415.17337 28.184947 158.91712 -180.13746 105.77519 -415.17337 0 26537 -415.17353 -415.17353 94.665481 46.598456 4.352773 233.04521 -415.17353 0 Loop time of 0.0268331 on 1 procs for 6 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173368835 -415.173532715 -415.173532715 Force two-norm initial, final = 0.318037 0.287508 Force max component initial, final = 0.217368 0.281228 Final line search alpha, max atom move = 1.26241e-07 3.55024e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019767 | 0.019767 | 0.019767 | 0.0 | 73.66 Neigh | 0.0042207 | 0.0042207 | 0.0042207 | 0.0 | 15.73 Comm | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.00193 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26537 -415.16097 -415.16097 173.3538 204.14279 -9.1422044 325.06082 -415.16097 0 26538 -415.16097 -415.16097 173.3538 204.14279 -9.1422044 325.06082 -415.16097 0 Loop time of 0.0208821 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160974858 -415.160974858 -415.160974858 Force two-norm initial, final = 0.465457 0.465457 Force max component initial, final = 0.392209 0.392209 Final line search alpha, max atom move = 4.86309e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017404 | 0.017404 | 0.017404 | 0.0 | 83.34 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 5.04 Comm | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001796 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26538 -415.13846 -415.13846 279.51636 367.52383 -5.0005328 476.02579 -415.13846 0 26551 -415.13976 -415.13976 34.831584 -42.54078 -16.082381 163.11791 -415.13976 0 Loop time of 0.035114 on 1 procs for 13 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138460807 -415.139763525 -415.139763525 Force two-norm initial, final = 0.734046 0.20515 Force max component initial, final = 0.574359 0.196842 Final line search alpha, max atom move = 2.15687e-07 4.24562e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024708 | 0.024708 | 0.024708 | 0.0 | 70.37 Neigh | 0.0067158 | 0.0067158 | 0.0067158 | 0.0 | 19.13 Comm | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002415 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26551 -415.10938 -415.10938 134.16953 62.629808 -6.5556018 346.43439 -415.10938 0 26552 -415.10938 -415.10938 134.16953 62.629808 -6.5556018 346.43439 -415.10938 0 Loop time of 0.0192871 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.109378452 -415.109378452 -415.109378452 Force two-norm initial, final = 0.435018 0.435018 Force max component initial, final = 0.418144 0.418144 Final line search alpha, max atom move = 4.56147e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015986 | 0.015986 | 0.015986 | 0.0 | 82.88 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 5.81 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001603 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26552 -415.07004 -415.07004 203.20107 71.951272 -4.031833 541.68377 -415.07004 0 26561 -415.07311 -415.07311 102.55469 56.294089 41.55033 209.81967 -415.07311 0 Loop time of 0.0278342 on 1 procs for 9 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.070036353 -415.073110309 -415.073110309 Force two-norm initial, final = 0.684366 0.280213 Force max component initial, final = 0.653808 0.253186 Final line search alpha, max atom move = 1.20473e-07 3.0502e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019617 | 0.019617 | 0.019617 | 0.0 | 70.48 Neigh | 0.0053496 | 0.0053496 | 0.0053496 | 0.0 | 19.22 Comm | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001901 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26561 -415.02909 -415.02909 143.03067 -22.198914 40.284426 411.0065 -415.02909 0 26564 -415.02918 -415.02918 92.805007 62.165683 75.928015 140.32132 -415.02918 0 Loop time of 0.023124 on 1 procs for 3 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.029093116 -415.02917551 -415.02917551 Force two-norm initial, final = 0.509611 0.230285 Force max component initial, final = 0.496183 0.169339 Final line search alpha, max atom move = 1.52899e-07 2.58917e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01761 | 0.01761 | 0.01761 | 0.0 | 76.16 Neigh | 0.0027723 | 0.0027723 | 0.0027723 | 0.0 | 11.99 Comm | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.001948 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26564 -414.97876 -414.97876 131.35879 -50.043445 75.527456 368.59237 -414.97876 0 26567 -414.97886 -414.97886 110.87937 103.49448 110.49186 118.65178 -414.97886 0 Loop time of 0.0240839 on 1 procs for 3 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.978763449 -414.978858203 -414.978858203 Force two-norm initial, final = 0.493397 0.294654 Force max component initial, final = 0.445016 0.143194 Final line search alpha, max atom move = 7.13895e-08 1.02226e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019418 | 0.019418 | 0.019418 | 0.0 | 80.63 Neigh | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 7.35 Comm | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002102 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26567 -414.92505 -414.92505 186.81272 41.716217 119.45172 399.27021 -414.92505 0 26590 -414.93869 -414.93869 53.667657 -12.515497 53.003736 120.51473 -414.93869 0 Loop time of 0.0518351 on 1 procs for 23 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.925048164 -414.938685469 -414.938685469 Force two-norm initial, final = 0.584634 0.176486 Force max component initial, final = 0.482079 0.145505 Final line search alpha, max atom move = 2.64312e-07 3.84587e-08 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035407 | 0.035407 | 0.035407 | 0.0 | 68.31 Neigh | 0.01087 | 0.01087 | 0.01087 | 0.0 | 20.97 Comm | 0.001848 | 0.001848 | 0.001848 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003669 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26590 -414.89538 -414.89538 211.31148 72.917093 87.006035 474.01132 -414.89538 0 26600 -414.89911 -414.89911 -62.103147 -24.17497 -22.304543 -139.82993 -414.89911 0 26615 -414.90183 -414.90183 42.055707 54.400953 57.646008 14.120159 -414.90183 0 Loop time of 0.0575399 on 1 procs for 25 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.895375945 -414.901834868 -414.901834868 Force two-norm initial, final = 0.605622 0.111497 Force max component initial, final = 0.572589 0.0696812 Final line search alpha, max atom move = 4.96413e-07 3.45907e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035994 | 0.035994 | 0.035994 | 0.0 | 62.56 Neigh | 0.015505 | 0.015505 | 0.015505 | 0.0 | 26.95 Comm | 0.002161 | 0.002161 | 0.002161 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.003815 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26615 -414.86978 -414.86978 243.07529 222.72941 109.69992 396.79654 -414.86978 0 26657 -414.87932 -414.87932 47.092782 41.259412 40.400845 59.618088 -414.87932 0 Loop time of 0.082938 on 1 procs for 42 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86977983 -414.879318638 -414.879318638 Force two-norm initial, final = 0.584869 0.120615 Force max component initial, final = 0.479549 0.0720425 Final line search alpha, max atom move = 5.37641e-07 3.8733e-08 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053483 | 0.053483 | 0.053483 | 0.0 | 64.49 Neigh | 0.020603 | 0.020603 | 0.020603 | 0.0 | 24.84 Comm | 0.0030532 | 0.0030532 | 0.0030532 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.005732 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 43 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26657 -414.86145 -414.86145 233.54342 205.78906 95.80507 399.03614 -414.86145 0 26679 -414.86461 -414.86461 25.360014 41.914692 38.587889 -4.4225383 -414.86461 0 Loop time of 0.0599399 on 1 procs for 22 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861446239 -414.864607473 -414.864607473 Force two-norm initial, final = 0.566313 0.0848431 Force max component initial, final = 0.482555 0.0507101 Final line search alpha, max atom move = 1.43428e-06 7.27324e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036618 | 0.036618 | 0.036618 | 0.0 | 61.09 Neigh | 0.016924 | 0.016924 | 0.016924 | 0.0 | 28.24 Comm | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.004012 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26679 -414.85435 -414.85435 174.05034 171.17716 84.330651 266.64321 -414.85435 0 26680 -414.85435 -414.85435 174.05034 171.17716 84.330651 266.64321 -414.85435 0 Loop time of 0.0180509 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854353832 -414.854353832 -414.854353832 Force two-norm initial, final = 0.410844 0.410844 Force max component initial, final = 0.322599 0.322599 Final line search alpha, max atom move = 5.91245e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015157 | 0.015157 | 0.015157 | 0.0 | 83.97 Neigh | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 4.95 Comm | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001462 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26680 -414.8476 -414.8476 282.49019 264.88523 116.49791 466.08743 -414.8476 0 26700 -414.85358 -414.85358 -24.965038 -115.7447 -112.39055 153.24013 -414.85358 0 26750 -414.86132 -414.86132 6.1162599 -11.807858 14.076299 16.080338 -414.86132 0 Loop time of 0.0982721 on 1 procs for 70 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.847597774 -414.861323038 -414.861323038 Force two-norm initial, final = 0.683511 0.0392712 Force max component initial, final = 0.563897 0.0194536 Final line search alpha, max atom move = 4.92448e-06 9.5799e-08 Iterations, force evaluations = 70 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069046 | 0.069046 | 0.069046 | 0.0 | 70.26 Neigh | 0.019029 | 0.019029 | 0.019029 | 0.0 | 19.36 Comm | 0.0033362 | 0.0033362 | 0.0033362 | 0.0 | 3.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.08 Other | | 0.00676 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 48 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26750 -414.86031 -414.86031 62.905163 43.113589 28.667596 116.9343 -414.86031 0 26751 -414.86031 -414.86031 62.905163 43.113589 28.667596 116.9343 -414.86031 0 Loop time of 0.0214951 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860314224 -414.860314224 -414.860314224 Force two-norm initial, final = 0.161342 0.161342 Force max component initial, final = 0.141568 0.141568 Final line search alpha, max atom move = 2.6946e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017782 | 0.017782 | 0.017782 | 0.0 | 82.73 Neigh | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 4.91 Comm | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001953 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26751 -414.86057 -414.86057 73.926697 61.051059 29.354928 131.3741 -414.86057 0 26753 -414.86057 -414.86057 -33.114841 -44.332133 -65.167784 10.155394 -414.86057 0 Loop time of 0.0181301 on 1 procs for 2 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860570618 -414.860571584 -414.860571584 Force two-norm initial, final = 0.186025 0.108954 Force max component initial, final = 0.15905 0.0789063 Final line search alpha, max atom move = 9.90136e-07 7.81279e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013989 | 0.013989 | 0.013989 | 0.0 | 77.16 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 11.77 Comm | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001409 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26753 -414.86202 -414.86202 -68.996613 -65.273374 -78.356241 -63.360225 -414.86202 0 26757 -414.86225 -414.86225 162.75491 103.61033 210.57739 174.07701 -414.86225 0 Loop time of 0.024339 on 1 procs for 4 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862022579 -414.862246228 -414.862246228 Force two-norm initial, final = 0.149657 0.355658 Force max component initial, final = 0.0948769 0.254949 Final line search alpha, max atom move = 7.20791e-08 1.83765e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020377 | 0.020377 | 0.020377 | 0.0 | 83.72 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 4.48 Comm | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.002154 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26757 -414.86443 -414.86443 85.682304 47.06898 184.24113 25.736802 -414.86443 0 26758 -414.86443 -414.86443 85.682304 47.06898 184.24113 25.736802 -414.86443 0 Loop time of 0.01368 on 1 procs for 1 steps with 116 atoms 117.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864433108 -414.864433108 -414.864433108 Force two-norm initial, final = 0.240063 0.240063 Force max component initial, final = 0.223025 0.223025 Final line search alpha, max atom move = 1.71043e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012214 | 0.012214 | 0.012214 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.08 Other | | 0.001066 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26758 -414.86762 -414.86762 -24.185808 -39.056878 145.60406 -179.10461 -414.86762 0 26760 -414.86772 -414.86772 57.478246 63.288424 50.108318 59.037997 -414.86772 0 Loop time of 0.0189919 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867622805 -414.867720428 -414.867720428 Force two-norm initial, final = 0.304806 0.164732 Force max component initial, final = 0.216807 0.0766062 Final line search alpha, max atom move = 3.65674e-07 2.80129e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01606 | 0.01606 | 0.01606 | 0.0 | 84.56 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.84 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001605 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26760 -414.87289 -414.87289 -80.029423 -51.495887 0.63217605 -189.22456 -414.87289 0 26787 -414.87833 -414.87833 6.5933999 -34.704406 43.090576 11.39403 -414.87833 0 Loop time of 0.0520718 on 1 procs for 27 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.872889917 -414.878331276 -414.878331276 Force two-norm initial, final = 0.298187 0.0769082 Force max component initial, final = 0.229027 0.0521356 Final line search alpha, max atom move = 1.46338e-06 7.62939e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036079 | 0.036079 | 0.036079 | 0.0 | 69.29 Neigh | 0.010284 | 0.010284 | 0.010284 | 0.0 | 19.75 Comm | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.10 Other | | 0.003738 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26787 -414.89179 -414.89179 -172.29049 -192.31769 -18.558815 -305.99497 -414.89179 0 26800 -414.89415 -414.89415 -31.505498 -3.8078277 -115.24624 24.537572 -414.89415 0 26803 -414.89417 -414.89417 7.0242694 11.174889 -3.7047303 13.60265 -414.89417 0 Loop time of 0.049665 on 1 procs for 16 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.891791485 -414.89416644 -414.89416644 Force two-norm initial, final = 0.449742 0.0512859 Force max component initial, final = 0.370214 0.0164583 Final line search alpha, max atom move = 4.6356e-06 7.62939e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032099 | 0.032099 | 0.032099 | 0.0 | 64.63 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 24.27 Comm | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 3.73 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003575 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26803 -414.91594 -414.91594 -184.88557 -154.02056 -64.11984 -336.5163 -414.91594 0 26810 -414.91853 -414.91853 196.09619 202.65996 107.13949 278.48913 -414.91853 0 Loop time of 0.027868 on 1 procs for 7 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.915944688 -414.918529725 -414.918529725 Force two-norm initial, final = 0.473623 0.443454 Force max component initial, final = 0.406977 0.336816 Final line search alpha, max atom move = 4.35064e-08 1.46536e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019367 | 0.019367 | 0.019367 | 0.0 | 69.50 Neigh | 0.0055947 | 0.0055947 | 0.0055947 | 0.0 | 20.08 Comm | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.001897 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26810 -414.94805 -414.94805 30.091663 95.096804 58.145719 -62.967534 -414.94805 0 26876 -414.95788 -414.95788 1.1754827 0.090713199 -5.8150314 9.2507663 -414.95788 0 Loop time of 0.126093 on 1 procs for 66 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.948054702 -414.957884216 -414.957884216 Force two-norm initial, final = 0.218248 0.0468589 Force max component initial, final = 0.114933 0.0111835 Final line search alpha, max atom move = 3.67756e-06 4.11281e-08 Iterations, force evaluations = 66 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086565 | 0.086565 | 0.086565 | 0.0 | 68.65 Neigh | 0.025198 | 0.025198 | 0.025198 | 0.0 | 19.98 Comm | 0.0045607 | 0.0045607 | 0.0045607 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.08 Other | | 0.009662 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26876 -414.99545 -414.99545 -105.5847 13.85811 -33.490589 -297.12162 -414.99545 0 26886 -414.99712 -414.99712 46.590849 44.833384 45.239526 49.699637 -414.99712 0 Loop time of 0.030684 on 1 procs for 10 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.995453849 -414.997120341 -414.997120341 Force two-norm initial, final = 0.380576 0.118272 Force max component initial, final = 0.358988 0.0600605 Final line search alpha, max atom move = 4.34117e-07 2.60733e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021302 | 0.021302 | 0.021302 | 0.0 | 69.42 Neigh | 0.0061152 | 0.0061152 | 0.0061152 | 0.0 | 19.93 Comm | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002111 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26886 -415.03247 -415.03247 -30.394452 98.598657 27.285117 -217.06713 -415.03247 0 26888 -415.0326 -415.0326 83.001642 90.505253 84.051573 74.4481 -415.0326 0 Loop time of 0.0184691 on 1 procs for 2 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.032473323 -415.032597192 -415.032597192 Force two-norm initial, final = 0.320134 0.221318 Force max component initial, final = 0.262192 0.109282 Final line search alpha, max atom move = 1.24638e-07 1.36208e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015707 | 0.015707 | 0.015707 | 0.0 | 85.05 Neigh | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 3.72 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.18 Other | | 0.00151 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26888 -415.06113 -415.06113 -1.2562279 98.09844 65.797199 -167.66432 -415.06113 0 26900 -415.07057 -415.07057 40.602778 54.539556 43.161321 24.107458 -415.07057 0 26920 -415.07399 -415.07399 9.8652589 16.640538 -30.010636 42.965875 -415.07399 0 Loop time of 0.0665691 on 1 procs for 32 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.061126893 -415.073988033 -415.073988033 Force two-norm initial, final = 0.325487 0.104608 Force max component initial, final = 0.202486 0.0519149 Final line search alpha, max atom move = 7.34798e-07 3.8147e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041767 | 0.041767 | 0.041767 | 0.0 | 62.74 Neigh | 0.017698 | 0.017698 | 0.017698 | 0.0 | 26.59 Comm | 0.0025563 | 0.0025563 | 0.0025563 | 0.0 | 3.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004472 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26920 -415.10091 -415.10091 -113.87145 -69.27585 -45.120201 -227.2183 -415.10091 0 26959 -415.11011 -415.11011 25.004154 31.059282 33.629877 10.323304 -415.11011 0 Loop time of 0.0744371 on 1 procs for 39 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.100906228 -415.110106005 -415.110106005 Force two-norm initial, final = 0.311854 0.0735342 Force max component initial, final = 0.274322 0.0405784 Final line search alpha, max atom move = 1.08088e-06 4.38604e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044926 | 0.044926 | 0.044926 | 0.0 | 60.35 Neigh | 0.021725 | 0.021725 | 0.021725 | 0.0 | 29.19 Comm | 0.0029233 | 0.0029233 | 0.0029233 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.004803 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 48 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26959 -415.13366 -415.13366 -135.02564 -144.46951 22.644444 -283.25184 -415.13366 0 26992 -415.1377 -415.1377 43.254028 54.098187 38.25194 37.411958 -415.1377 0 Loop time of 0.0583479 on 1 procs for 33 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133655432 -415.137703148 -415.137703148 Force two-norm initial, final = 0.395593 0.129277 Force max component initial, final = 0.34181 0.0652572 Final line search alpha, max atom move = 5.84564e-07 3.8147e-08 Iterations, force evaluations = 33 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040676 | 0.040676 | 0.040676 | 0.0 | 69.71 Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 19.54 Comm | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.004136 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26992 -415.1547 -415.1547 -114.8127 -155.12801 43.428392 -232.73849 -415.1547 0 27000 -415.15609 -415.15609 8.1551969 10.56476 -8.7308401 22.631671 -415.15609 0 27002 -415.15609 -415.15609 7.6032054 9.8980844 -7.314135 20.225667 -415.15609 0 Loop time of 0.033437 on 1 procs for 10 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154702736 -415.156091864 -415.156091864 Force two-norm initial, final = 0.366274 0.053818 Force max component initial, final = 0.280745 0.024401 Final line search alpha, max atom move = 3.12668e-06 7.62939e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022614 | 0.022614 | 0.022614 | 0.0 | 67.63 Neigh | 0.0071208 | 0.0071208 | 0.0071208 | 0.0 | 21.30 Comm | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002395 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27002 -415.16386 -415.16386 -104.34673 -167.00267 25.559676 -171.59719 -415.16386 0 27010 -415.16446 -415.16446 -50.606959 -25.023929 -130.5439 3.7469502 -415.16446 0 Loop time of 0.0297339 on 1 procs for 8 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.163862563 -415.164455955 -415.164455955 Force two-norm initial, final = 0.301177 0.171386 Force max component initial, final = 0.206951 0.157366 Final line search alpha, max atom move = 5.01057e-07 7.88493e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02274 | 0.02274 | 0.02274 | 0.0 | 76.48 Neigh | 0.0035865 | 0.0035865 | 0.0035865 | 0.0 | 12.06 Comm | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.12 Other | | 0.002423 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27010 -415.16251 -415.16251 -94.296946 -125.69909 -71.808692 -85.383054 -415.16251 0 27012 -415.16254 -415.16254 11.556089 -11.295454 30.070353 15.893367 -415.16254 0 Loop time of 0.0183661 on 1 procs for 2 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162510832 -415.16253619 -415.16253619 Force two-norm initial, final = 0.214537 0.0827355 Force max component initial, final = 0.151582 0.0362582 Final line search alpha, max atom move = 1.27762e-06 4.63242e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016181 | 0.016181 | 0.016181 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001652 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27012 -415.15183 -415.15183 37.996061 -20.046025 96.028435 38.005773 -415.15183 0 27013 -415.15183 -415.15183 37.996061 -20.046025 96.028435 38.005773 -415.15183 0 Loop time of 0.02056 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151833366 -415.151833366 -415.151833366 Force two-norm initial, final = 0.141068 0.141068 Force max component initial, final = 0.115785 0.115785 Final line search alpha, max atom move = 3.29464e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017961 | 0.017961 | 0.017961 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.002008 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27013 -415.13458 -415.13458 124.69583 62.569734 149.14137 162.37638 -415.13458 0 27014 -415.13458 -415.13458 124.69583 62.569734 149.14137 162.37638 -415.13458 0 Loop time of 0.02126 on 1 procs for 1 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134577377 -415.134577377 -415.134577377 Force two-norm initial, final = 0.285327 0.285327 Force max component initial, final = 0.195783 0.195783 Final line search alpha, max atom move = 9.74214e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01764 | 0.01764 | 0.01764 | 0.0 | 82.97 Neigh | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 4.97 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001905 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27014 -415.11348 -415.11348 254.91019 213.13532 179.86624 371.729 -415.11348 0 27024 -415.11472 -415.11472 4.5310271 0.20848619 22.533153 -9.1485581 -415.11472 0 Loop time of 0.031749 on 1 procs for 10 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113478995 -415.114720961 -415.114720961 Force two-norm initial, final = 0.57422 0.0522844 Force max component initial, final = 0.448208 0.0271812 Final line search alpha, max atom move = 2.80687e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022218 | 0.022218 | 0.022218 | 0.0 | 69.98 Neigh | 0.0061274 | 0.0061274 | 0.0061274 | 0.0 | 19.30 Comm | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002254 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27024 -415.09404 -415.09404 144.26894 160.13965 30.726609 241.94057 -415.09404 0 27025 -415.09404 -415.09404 144.26894 160.13965 30.726609 241.94057 -415.09404 0 Loop time of 0.0205319 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.094044379 -415.094044379 -415.094044379 Force two-norm initial, final = 0.361703 0.361703 Force max component initial, final = 0.291827 0.291827 Final line search alpha, max atom move = 6.53589e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017425 | 0.017425 | 0.017425 | 0.0 | 84.87 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.43 Comm | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001794 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27025 -415.11539 -415.11539 7.8753107 115.54751 -92.258223 0.33664698 -415.11539 0 27028 -415.11541 -415.11541 31.592944 40.710282 24.475821 29.59273 -415.11541 0 Loop time of 0.0209389 on 1 procs for 3 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.115385513 -415.11540649 -415.11540649 Force two-norm initial, final = 0.183674 0.0802729 Force max component initial, final = 0.139372 0.049094 Final line search alpha, max atom move = 1.08334e-06 5.31853e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01847 | 0.01847 | 0.01847 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001889 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27028 -415.09867 -415.09867 171.71157 159.01301 54.316509 301.80518 -415.09867 0 27029 -415.09867 -415.09867 171.71157 159.01301 54.316509 301.80518 -415.09867 0 Loop time of 0.017442 on 1 procs for 1 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09867182 -415.09867182 -415.09867182 Force two-norm initial, final = 0.42394 0.42394 Force max component initial, final = 0.364024 0.364024 Final line search alpha, max atom move = 5.23962e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014435 | 0.014435 | 0.014435 | 0.0 | 82.76 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 6.46 Comm | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.06 Other | | 0.001358 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27029 -415.08383 -415.08383 285.9506 202.31197 91.775176 563.76465 -415.08383 0 27054 -415.08708 -415.08708 36.545392 45.869374 35.370266 28.396535 -415.08708 0 Loop time of 0.056237 on 1 procs for 25 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08383153 -415.0870831 -415.0870831 Force two-norm initial, final = 0.742373 0.085543 Force max component initial, final = 0.679988 0.055351 Final line search alpha, max atom move = 1.23673e-06 6.8454e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035325 | 0.035325 | 0.035325 | 0.0 | 62.81 Neigh | 0.01491 | 0.01491 | 0.01491 | 0.0 | 26.51 Comm | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003845 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27054 -415.07734 -415.07734 120.3395 48.285129 70.957442 241.77594 -415.07734 0 27062 -415.07802 -415.07802 9.1794759 -71.122438 -52.872305 151.53317 -415.07802 0 Loop time of 0.0293839 on 1 procs for 8 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.077336153 -415.078016227 -415.078016227 Force two-norm initial, final = 0.314091 0.217891 Force max component initial, final = 0.291754 0.18288 Final line search alpha, max atom move = 2.08591e-07 3.8147e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02173 | 0.02173 | 0.02173 | 0.0 | 73.95 Neigh | 0.0044298 | 0.0044298 | 0.0044298 | 0.0 | 15.08 Comm | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.00221 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27062 -415.07273 -415.07273 75.884094 -76.949785 -20.513396 325.11546 -415.07273 0 27065 -415.07279 -415.07279 67.712152 24.903224 39.440685 138.79255 -415.07279 0 Loop time of 0.0224452 on 1 procs for 3 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.072727651 -415.072787345 -415.072787345 Force two-norm initial, final = 0.407622 0.184742 Force max component initial, final = 0.392404 0.167463 Final line search alpha, max atom move = 1.82214e-07 3.05142e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018447 | 0.018447 | 0.018447 | 0.0 | 82.19 Neigh | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 6.23 Comm | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001904 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27065 -415.07174 -415.07174 125.54237 31.991491 61.803633 282.83199 -415.07174 0 27070 -415.07176 -415.07176 5.890144 13.100775 10.025023 -5.4553653 -415.07176 0 Loop time of 0.0287881 on 1 procs for 5 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.071738709 -415.071761207 -415.071761207 Force two-norm initial, final = 0.35737 0.0671407 Force max component initial, final = 0.341376 0.0158173 Final line search alpha, max atom move = 2.41172e-06 3.8147e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022527 | 0.022527 | 0.022527 | 0.0 | 78.25 Neigh | 0.0028708 | 0.0028708 | 0.0028708 | 0.0 | 9.97 Comm | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.002414 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27070 -415.07514 -415.07514 53.705793 41.446749 16.731001 102.93963 -415.07514 0 27071 -415.07514 -415.07514 53.705793 41.446749 16.731001 102.93963 -415.07514 0 Loop time of 0.0214782 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.075137496 -415.075137496 -415.075137496 Force two-norm initial, final = 0.153178 0.153178 Force max component initial, final = 0.124268 0.124268 Final line search alpha, max atom move = 3.06973e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017747 | 0.017747 | 0.017747 | 0.0 | 82.63 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 4.94 Comm | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.002005 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27071 -415.08271 -415.08271 89.244813 86.421955 9.4674087 171.84508 -415.08271 0 27072 -415.08271 -415.08271 89.244813 86.421955 9.4674087 171.84508 -415.08271 0 Loop time of 0.0206411 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08271495 -415.08271495 -415.08271495 Force two-norm initial, final = 0.243867 0.243867 Force max component initial, final = 0.20745 0.20745 Final line search alpha, max atom move = 1.83885e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017419 | 0.017419 | 0.017419 | 0.0 | 84.39 Neigh | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 3.44 Comm | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001873 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27072 -415.09395 -415.09395 106.76351 130.07933 -3.5599363 193.77113 -415.09395 0 27073 -415.09395 -415.09395 106.76351 130.07933 -3.5599363 193.77113 -415.09395 0 Loop time of 0.0168772 on 1 procs for 1 steps with 116 atoms 118.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.093949929 -415.093949929 -415.093949929 Force two-norm initial, final = 0.290432 0.290432 Force max component initial, final = 0.233919 0.233919 Final line search alpha, max atom move = 8.15388e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013933 | 0.013933 | 0.013933 | 0.0 | 82.55 Neigh | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 6.64 Comm | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001297 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27073 -415.10789 -415.10789 94.572985 138.98145 -14.658893 159.3964 -415.10789 0 27074 -415.10789 -415.10789 94.572985 138.98145 -14.658893 159.3964 -415.10789 0 Loop time of 0.0180039 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.107890574 -415.107890574 -415.107890574 Force two-norm initial, final = 0.264681 0.264681 Force max component initial, final = 0.192422 0.192422 Final line search alpha, max atom move = 9.91231e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015239 | 0.015239 | 0.015239 | 0.0 | 84.64 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 4.00 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00148 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27074 -415.12323 -415.12323 39.966829 76.057261 -18.744289 62.587515 -415.12323 0 27075 -415.12323 -415.12323 39.966829 76.057261 -18.744289 62.587515 -415.12323 0 Loop time of 0.015769 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123231665 -415.123231665 -415.123231665 Force two-norm initial, final = 0.146679 0.146679 Force max component initial, final = 0.0918158 0.0918158 Final line search alpha, max atom move = 4.15473e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013328 | 0.013328 | 0.013328 | 0.0 | 84.52 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 4.60 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001226 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27075 -415.13866 -415.13866 -59.947527 -73.088187 -19.85557 -86.898824 -415.13866 0 27093 -415.14046 -415.14046 14.007259 8.023121 20.63644 13.362215 -415.14046 0 Loop time of 0.0395749 on 1 procs for 18 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138659731 -415.140462723 -415.140462723 Force two-norm initial, final = 0.187846 0.0424922 Force max component initial, final = 0.104904 0.0249085 Final line search alpha, max atom move = 6.12594e-06 1.52588e-07 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031727 | 0.031727 | 0.031727 | 0.0 | 80.17 Neigh | 0.0033748 | 0.0033748 | 0.0033748 | 0.0 | 8.53 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003209 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27093 -415.1561 -415.1561 -112.146 -188.17557 12.366793 -160.62923 -415.1561 0 27100 -415.15645 -415.15645 -17.748312 -169.69967 155.26355 -38.808822 -415.15645 0 27105 -415.15656 -415.15656 42.772858 80.596348 18.220166 29.502061 -415.15656 0 Loop time of 0.0346849 on 1 procs for 12 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156098155 -415.156556278 -415.156556278 Force two-norm initial, final = 0.304834 0.10847 Force max component initial, final = 0.227137 0.0972937 Final line search alpha, max atom move = 6.91625e-07 6.72908e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028358 | 0.028358 | 0.028358 | 0.0 | 81.76 Neigh | 0.002146 | 0.002146 | 0.002146 | 0.0 | 6.19 Comm | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 3.03 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.003083 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27105 -415.1707 -415.1707 -70.353335 -84.104952 -2.6414277 -124.31363 -415.1707 0 27114 -415.17106 -415.17106 3.6942455 -11.45433 11.283801 11.253265 -415.17106 0 Loop time of 0.0258439 on 1 procs for 9 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170697017 -415.171060735 -415.171060735 Force two-norm initial, final = 0.18899 0.0344786 Force max component initial, final = 0.15002 0.0138222 Final line search alpha, max atom move = 5.46822e-06 7.55828e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019924 | 0.019924 | 0.019924 | 0.0 | 77.10 Neigh | 0.0031734 | 0.0031734 | 0.0031734 | 0.0 | 12.28 Comm | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001904 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27114 -415.18103 -415.18103 -60.549861 -77.614741 -19.656805 -84.378038 -415.18103 0 27118 -415.18111 -415.18111 57.367067 79.996225 5.8772056 86.227771 -415.18111 0 Loop time of 0.0194721 on 1 procs for 4 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181027649 -415.1811131 -415.1811131 Force two-norm initial, final = 0.146214 0.147459 Force max component initial, final = 0.101815 0.104046 Final line search alpha, max atom move = 3.09675e-07 3.22206e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016035 | 0.016035 | 0.016035 | 0.0 | 82.35 Neigh | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 7.26 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.00143 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27118 -415.18384 -415.18384 59.624724 129.15724 -21.531023 71.247958 -415.18384 0 27120 -415.18384 -415.18384 58.47764 127.68707 -22.319585 70.065434 -415.18384 0 Loop time of 0.017807 on 1 procs for 2 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183840832 -415.183841071 -415.183841071 Force two-norm initial, final = 0.184654 0.182632 Force max component initial, final = 0.155823 0.15405 Final line search alpha, max atom move = 2.47627e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015829 | 0.015829 | 0.015829 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001455 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27120 -415.17737 -415.17737 128.86788 277.49172 -32.347453 141.45937 -415.17737 0 27121 -415.17737 -415.17737 128.86788 277.49172 -32.347453 141.45937 -415.17737 0 Loop time of 0.018836 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177369024 -415.177369024 -415.177369024 Force two-norm initial, final = 0.378777 0.378777 Force max component initial, final = 0.334784 0.334784 Final line search alpha, max atom move = 5.69725e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016665 | 0.016665 | 0.016665 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001653 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27121 -415.16073 -415.16073 246.77364 477.14043 -23.072184 286.25267 -415.16073 0 27139 -415.16122 -415.16122 44.482856 106.36061 19.318377 7.7695858 -415.16122 0 Loop time of 0.0383461 on 1 procs for 18 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160728656 -415.161220556 -415.161220556 Force two-norm initial, final = 0.675228 0.131529 Force max component initial, final = 0.575653 0.128302 Final line search alpha, max atom move = 5.94643e-07 7.62939e-08 Iterations, force evaluations = 18 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03016 | 0.03016 | 0.03016 | 0.0 | 78.65 Neigh | 0.0040858 | 0.0040858 | 0.0040858 | 0.0 | 10.66 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002896 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27139 -415.13532 -415.13532 174.79939 285.74945 39.159436 199.48929 -415.13532 0 27144 -415.13537 -415.13537 63.168984 70.023906 56.998069 62.484976 -415.13537 0 Loop time of 0.0216689 on 1 procs for 5 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135315607 -415.135370322 -415.135370322 Force two-norm initial, final = 0.432212 0.158082 Force max component initial, final = 0.344843 0.0844961 Final line search alpha, max atom move = 3.14735e-07 2.65939e-08 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019311 | 0.019311 | 0.019311 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001764 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27144 -415.09985 -415.09985 172.52314 168.95115 72.712012 275.90626 -415.09985 0 27145 -415.09985 -415.09985 172.52314 168.95115 72.712012 275.90626 -415.09985 0 Loop time of 0.0187221 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099848719 -415.099848719 -415.099848719 Force two-norm initial, final = 0.438656 0.438656 Force max component initial, final = 0.333014 0.333014 Final line search alpha, max atom move = 5.72753e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015519 | 0.015519 | 0.015519 | 0.0 | 82.89 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 6.01 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.00152 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27145 -415.05512 -415.05512 246.68992 161.09417 80.782355 498.19322 -415.05512 0 27159 -415.06306 -415.06306 39.571637 29.323269 70.986877 18.404765 -415.06306 0 Loop time of 0.0347059 on 1 procs for 14 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.05511684 -415.063062533 -415.063062533 Force two-norm initial, final = 0.698459 0.116639 Force max component initial, final = 0.60131 0.0857238 Final line search alpha, max atom move = 7.67768e-07 6.5816e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023857 | 0.023857 | 0.023857 | 0.0 | 68.74 Neigh | 0.0071852 | 0.0071852 | 0.0071852 | 0.0 | 20.70 Comm | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002416 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27159 -415.01517 -415.01517 88.075204 -65.181101 80.664963 248.74175 -415.01517 0 27162 -415.01517 -415.01517 87.986694 -65.234452 80.577434 248.6171 -415.01517 0 Loop time of 0.0561521 on 1 procs for 3 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.015165559 -415.015165609 -415.015165609 Force two-norm initial, final = 0.359854 0.359714 Force max component initial, final = 0.300338 0.300187 Final line search alpha, max atom move = 6.35387e-08 1.90735e-08 Iterations, force evaluations = 3 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046693 | 0.046693 | 0.046693 | 0.0 | 83.15 Neigh | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 5.08 Comm | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.10 Other | | 0.004905 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27162 -414.96102 -414.96102 137.35918 -188.70297 94.589215 506.19129 -414.96102 0 27194 -414.97199 -414.97199 71.083935 94.052032 20.062892 99.13688 -414.97199 0 Loop time of 0.056428 on 1 procs for 32 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.961021784 -414.971991553 -414.971991553 Force two-norm initial, final = 0.711925 0.173699 Force max component initial, final = 0.611189 0.119639 Final line search alpha, max atom move = 3.1885e-07 3.8147e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03593 | 0.03593 | 0.03593 | 0.0 | 63.67 Neigh | 0.014657 | 0.014657 | 0.014657 | 0.0 | 25.98 Comm | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003598 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 37 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27194 -414.924 -414.924 186.55934 70.22339 56.094503 433.36013 -414.924 0 27200 -414.92529 -414.92529 -536.65605 -698.83174 -721.01794 -190.11847 -414.92529 0 27211 -414.92625 -414.92625 21.337562 34.675037 29.627645 -0.28999719 -414.92625 0 Loop time of 0.0349958 on 1 procs for 17 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.923996344 -414.92624827 -414.92624827 Force two-norm initial, final = 0.553835 0.0680075 Force max component initial, final = 0.523439 0.0419035 Final line search alpha, max atom move = 1.90781e-06 7.99438e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022455 | 0.022455 | 0.022455 | 0.0 | 64.16 Neigh | 0.0090644 | 0.0090644 | 0.0090644 | 0.0 | 25.90 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 3.78 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002111 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27211 -414.88467 -414.88467 200.48708 132.83459 82.42084 386.20582 -414.88467 0 27221 -414.88765 -414.88765 34.453386 35.566891 29.675799 38.117467 -414.88765 0 Loop time of 0.037921 on 1 procs for 10 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884667562 -414.887647626 -414.887647626 Force two-norm initial, final = 0.525199 0.133146 Force max component initial, final = 0.466648 0.0460522 Final line search alpha, max atom move = 4.14171e-07 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02557 | 0.02557 | 0.02557 | 0.0 | 67.43 Neigh | 0.0083902 | 0.0083902 | 0.0083902 | 0.0 | 22.13 Comm | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002597 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27221 -414.8582 -414.8582 245.71414 209.14203 93.702207 434.2982 -414.8582 0 27280 -414.8721 -414.8721 21.09907 30.763 62.390401 -29.85619 -414.8721 0 Loop time of 0.11191 on 1 procs for 59 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858203037 -414.872104782 -414.872104782 Force two-norm initial, final = 0.608777 0.109468 Force max component initial, final = 0.52499 0.0755011 Final line search alpha, max atom move = 6.14928e-07 4.64278e-08 Iterations, force evaluations = 59 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067343 | 0.067343 | 0.067343 | 0.0 | 60.18 Neigh | 0.032887 | 0.032887 | 0.032887 | 0.0 | 29.39 Comm | 0.0043187 | 0.0043187 | 0.0043187 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.07 Other | | 0.007287 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 74 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27280 -414.85902 -414.85902 208.53851 194.26813 121.47155 309.87586 -414.85902 0 27300 -414.86247 -414.86247 18.656385 8.3207526 -12.964274 60.612677 -414.86247 0 27314 -414.86336 -414.86336 9.0407356 7.0486246 2.3914526 17.68213 -414.86336 0 Loop time of 0.0693901 on 1 procs for 34 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859019897 -414.863359116 -414.863359116 Force two-norm initial, final = 0.482271 0.0347687 Force max component initial, final = 0.374871 0.0213917 Final line search alpha, max atom move = 8.04817e-06 1.72164e-07 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040596 | 0.040596 | 0.040596 | 0.0 | 58.50 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 31.27 Comm | 0.0027301 | 0.0027301 | 0.0027301 | 0.0 | 3.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.004275 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27314 -414.85896 -414.85896 149.13419 130.78455 45.154249 271.46379 -414.85896 0 27373 -414.86127 -414.86127 9.517643 10.940193 -14.48287 32.095606 -414.86127 0 Loop time of 0.103416 on 1 procs for 59 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.858956825 -414.861272268 -414.861272268 Force two-norm initial, final = 0.375976 0.0518494 Force max component initial, final = 0.328559 0.0388452 Final line search alpha, max atom move = 3.9281e-06 1.52588e-07 Iterations, force evaluations = 59 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06156 | 0.06156 | 0.06156 | 0.0 | 59.53 Neigh | 0.031296 | 0.031296 | 0.031296 | 0.0 | 30.26 Comm | 0.0040081 | 0.0040081 | 0.0040081 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.07 Other | | 0.006484 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 68 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27373 -414.8607 -414.8607 105.7649 99.364841 11.327751 206.60212 -414.8607 0 27400 -414.86177 -414.86177 -28.099101 -46.722994 -106.89261 69.318304 -414.86177 0 27417 -414.86208 -414.86208 22.738556 0.46070067 123.83139 -56.076425 -414.86208 0 Loop time of 0.095494 on 1 procs for 44 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860695256 -414.862077663 -414.862077663 Force two-norm initial, final = 0.284776 0.16658 Force max component initial, final = 0.250127 0.149992 Final line search alpha, max atom move = 4.38735e-07 6.58066e-08 Iterations, force evaluations = 44 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05864 | 0.05864 | 0.05864 | 0.0 | 61.41 Neigh | 0.02668 | 0.02668 | 0.02668 | 0.0 | 27.94 Comm | 0.0036917 | 0.0036917 | 0.0036917 | 0.0 | 3.87 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.08 Other | | 0.006387 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 59 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27417 -414.86285 -414.86285 75.790549 54.181441 135.54069 37.649518 -414.86285 0 27418 -414.86285 -414.86285 75.790549 54.181441 135.54069 37.649518 -414.86285 0 Loop time of 0.020118 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862854881 -414.862854881 -414.862854881 Force two-norm initial, final = 0.187238 0.187238 Force max component initial, final = 0.164129 0.164129 Final line search alpha, max atom move = 2.32421e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017602 | 0.017602 | 0.017602 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001939 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27418 -414.86338 -414.86338 83.963352 69.141321 134.72201 48.02673 -414.86338 0 27419 -414.86338 -414.86338 83.963352 69.141321 134.72201 48.02673 -414.86338 0 Loop time of 0.0186391 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863380477 -414.863380477 -414.863380477 Force two-norm initial, final = 0.197672 0.197672 Force max component initial, final = 0.163138 0.163138 Final line search alpha, max atom move = 2.33833e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016335 | 0.016335 | 0.016335 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001769 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27419 -414.86348 -414.86348 46.410009 43.343523 121.54363 -25.657124 -414.86348 0 27447 -414.86485 -414.86485 6.3415191 14.678423 4.7448966 -0.39876282 -414.86485 0 Loop time of 0.066309 on 1 procs for 28 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86347659 -414.864851104 -414.864851104 Force two-norm initial, final = 0.162334 0.0439671 Force max component initial, final = 0.14718 0.0177759 Final line search alpha, max atom move = 4.29199e-06 7.62939e-08 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045539 | 0.045539 | 0.045539 | 0.0 | 68.68 Neigh | 0.013113 | 0.013113 | 0.013113 | 0.0 | 19.78 Comm | 0.0024736 | 0.0024736 | 0.0024736 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.005126 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27447 -414.86412 -414.86412 -68.447229 -44.902966 -19.337502 -141.10122 -414.86412 0 27462 -414.86468 -414.86468 77.636051 36.983557 80.318722 115.60587 -414.86468 0 Loop time of 0.0464458 on 1 procs for 15 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864121043 -414.864684115 -414.864684115 Force two-norm initial, final = 0.190454 0.177803 Force max component initial, final = 0.170875 0.140007 Final line search alpha, max atom move = 2.72465e-07 3.8147e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03304 | 0.03304 | 0.03304 | 0.0 | 71.14 Neigh | 0.0080707 | 0.0080707 | 0.0080707 | 0.0 | 17.38 Comm | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003623 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27462 -414.86491 -414.86491 -31.809453 -52.764121 42.593461 -85.257698 -414.86491 0 27473 -414.86563 -414.86563 33.620516 35.914855 30.770622 34.176071 -414.86563 0 Loop time of 0.0340662 on 1 procs for 11 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864910957 -414.865634377 -414.865634377 Force two-norm initial, final = 0.14944 0.0839438 Force max component initial, final = 0.103222 0.0434791 Final line search alpha, max atom move = 1.2002e-06 5.21834e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024386 | 0.024386 | 0.024386 | 0.0 | 71.58 Neigh | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 17.23 Comm | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002546 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27473 -414.86929 -414.86929 -112.27087 -88.513798 -22.282465 -226.01634 -414.86929 0 27480 -414.87085 -414.87085 31.996188 -32.885141 -73.100831 201.97454 -414.87085 0 Loop time of 0.0316639 on 1 procs for 7 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869292194 -414.870849161 -414.870849161 Force two-norm initial, final = 0.306468 0.268436 Force max component initial, final = 0.273595 0.244569 Final line search alpha, max atom move = 1.60292e-07 3.92026e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023674 | 0.023674 | 0.023674 | 0.0 | 74.77 Neigh | 0.0043771 | 0.0043771 | 0.0043771 | 0.0 | 13.82 Comm | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.002513 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27480 -414.88098 -414.88098 -148.41018 -192.0259 -138.38104 -114.82359 -414.88098 0 27493 -414.88387 -414.88387 7.8089318 -22.928646 28.22821 18.127232 -414.88387 0 Loop time of 0.033462 on 1 procs for 13 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.880975975 -414.883873744 -414.883873744 Force two-norm initial, final = 0.336697 0.0793829 Force max component initial, final = 0.232371 0.0341505 Final line search alpha, max atom move = 1.11702e-06 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027456 | 0.027456 | 0.027456 | 0.0 | 82.05 Neigh | 0.0021775 | 0.0021775 | 0.0021775 | 0.0 | 6.51 Comm | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.002763 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27493 -414.90294 -414.90294 -190.17863 -191.12853 -42.027824 -337.37953 -414.90294 0 27500 -414.90596 -414.90596 -124.69102 -121.81342 -140.94498 -111.31468 -414.90596 0 27515 -414.9083 -414.9083 63.765097 81.350409 16.312064 93.632818 -414.9083 0 Loop time of 0.0505099 on 1 procs for 22 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.90293737 -414.908298643 -414.908298643 Force two-norm initial, final = 0.493826 0.164658 Force max component initial, final = 0.408117 0.113271 Final line search alpha, max atom move = 2.73454e-07 3.09744e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035767 | 0.035767 | 0.035767 | 0.0 | 70.81 Neigh | 0.0090423 | 0.0090423 | 0.0090423 | 0.0 | 17.90 Comm | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 3.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003875 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27515 -414.93788 -414.93788 -109.82861 -20.857331 -47.074517 -261.55399 -414.93788 0 27523 -414.94139 -414.94139 24.810627 18.516212 39.496769 16.418899 -414.94139 0 Loop time of 0.0287421 on 1 procs for 8 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.937881723 -414.941393128 -414.941393128 Force two-norm initial, final = 0.35077 0.115404 Force max component initial, final = 0.316209 0.0477354 Final line search alpha, max atom move = 5.65816e-07 2.70094e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022743 | 0.022743 | 0.022743 | 0.0 | 79.13 Neigh | 0.0028257 | 0.0028257 | 0.0028257 | 0.0 | 9.83 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.002263 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27523 -414.97645 -414.97645 -95.586461 22.384133 -10.79962 -298.34389 -414.97645 0 27578 -414.98955 -414.98955 34.197522 16.550521 29.610274 56.43177 -414.98955 0 Loop time of 0.104103 on 1 procs for 55 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.976445756 -414.989554939 -414.989554939 Force two-norm initial, final = 0.389119 0.100146 Force max component initial, final = 0.360562 0.0682385 Final line search alpha, max atom move = 6.93479e-07 4.73219e-08 Iterations, force evaluations = 55 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064531 | 0.064531 | 0.064531 | 0.0 | 61.99 Neigh | 0.028157 | 0.028157 | 0.028157 | 0.0 | 27.05 Comm | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.07 Other | | 0.007339 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 60 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27578 -415.02831 -415.02831 -51.728012 84.27682 -2.0732791 -237.38758 -415.02831 0 27589 -415.0299 -415.0299 40.78147 33.514931 37.110238 51.71924 -415.0299 0 Loop time of 0.034029 on 1 procs for 11 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.028311729 -415.029899694 -415.029899694 Force two-norm initial, final = 0.328999 0.107949 Force max component initial, final = 0.286726 0.0624857 Final line search alpha, max atom move = 9.1501e-07 5.7175e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024807 | 0.024807 | 0.024807 | 0.0 | 72.90 Neigh | 0.0052457 | 0.0052457 | 0.0052457 | 0.0 | 15.42 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002743 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27589 -415.0634 -415.0634 -57.444071 46.786892 9.7424926 -228.8616 -415.0634 0 27600 -415.06664 -415.06664 220.28417 -104.63542 522.68232 242.80561 -415.06664 0 27611 -415.06886 -415.06886 35.558861 46.577418 46.855328 13.243838 -415.06886 0 Loop time of 0.0440152 on 1 procs for 22 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.063403074 -415.068856072 -415.068856072 Force two-norm initial, final = 0.309349 0.0979912 Force max component initial, final = 0.276375 0.0565636 Final line search alpha, max atom move = 7.02157e-07 3.97165e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028486 | 0.028486 | 0.028486 | 0.0 | 64.72 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 24.86 Comm | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002904 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27611 -415.09796 -415.09796 -100.50814 -41.0919 21.836325 -282.26883 -415.09796 0 27637 -415.10487 -415.10487 26.143311 18.537396 37.157461 22.735078 -415.10487 0 Loop time of 0.049974 on 1 procs for 26 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097958998 -415.104869525 -415.104869525 Force two-norm initial, final = 0.369022 0.0758774 Force max component initial, final = 0.340764 0.0448315 Final line search alpha, max atom move = 1.66332e-06 7.45693e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036346 | 0.036346 | 0.036346 | 0.0 | 72.73 Neigh | 0.0079746 | 0.0079746 | 0.0079746 | 0.0 | 15.96 Comm | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.10 Other | | 0.00394 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27637 -415.13069 -415.13069 -150.50701 -169.72901 15.186097 -296.97811 -415.13069 0 27644 -415.1319 -415.1319 5.7972537 32.629322 -78.100306 62.862745 -415.1319 0 Loop time of 0.026988 on 1 procs for 7 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130686157 -415.131895072 -415.131895072 Force two-norm initial, final = 0.425364 0.141659 Force max component initial, final = 0.358369 0.0941831 Final line search alpha, max atom move = 3.97589e-07 3.74462e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021363 | 0.021363 | 0.021363 | 0.0 | 79.16 Neigh | 0.00247 | 0.00247 | 0.00247 | 0.0 | 9.15 Comm | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.14 Other | | 0.002259 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27644 -415.14991 -415.14991 -174.22692 -206.96505 -92.675312 -223.0404 -415.14991 0 27687 -415.15525 -415.15525 42.745276 -0.58580895 85.645613 43.176025 -415.15525 0 Loop time of 0.074379 on 1 procs for 43 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.149911421 -415.155254119 -415.155254119 Force two-norm initial, final = 0.397061 0.132925 Force max component initial, final = 0.269076 0.103276 Final line search alpha, max atom move = 0.0242069 0.0025 Iterations, force evaluations = 43 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056383 | 0.056383 | 0.056383 | 0.0 | 75.80 Neigh | 0.009268 | 0.009268 | 0.009268 | 0.0 | 12.46 Comm | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.09 Other | | 0.006169 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27687 -415.16601 -415.16601 -103.32079 -220.42628 97.504717 -187.0408 -415.16601 0 27700 -415.16772 -415.16772 -194.71611 -598.61806 22.108436 -7.6387121 -415.16772 0 27721 -415.17028 -415.17028 73.287004 159.4187 29.325114 31.117201 -415.17028 0 Loop time of 0.0642209 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.166013594 -415.17028433 -415.17028433 Force two-norm initial, final = 0.379127 0.206509 Force max component initial, final = 0.265805 0.192245 Final line search alpha, max atom move = 1.98429e-07 3.8147e-08 Iterations, force evaluations = 34 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043208 | 0.043208 | 0.043208 | 0.0 | 67.28 Neigh | 0.013536 | 0.013536 | 0.013536 | 0.0 | 21.08 Comm | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 4.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.09 Other | | 0.004582 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27721 -415.17181 -415.17181 -2.620428 19.454751 70.021888 -97.337922 -415.17181 0 27723 -415.17183 -415.17183 5.24808 4.2470636 -4.3966399 15.893816 -415.17183 0 Loop time of 0.0179489 on 1 procs for 2 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171812897 -415.17182898 -415.17182898 Force two-norm initial, final = 0.160162 0.0683898 Force max component initial, final = 0.117336 0.0191628 Final line search alpha, max atom move = 1.90735e-06 3.65501e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014947 | 0.014947 | 0.014947 | 0.0 | 83.28 Neigh | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 5.09 Comm | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001526 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27723 -415.16373 -415.16373 14.261844 -21.178623 48.465934 15.498221 -415.16373 0 27740 -415.16683 -415.16683 14.624426 -13.668804 100.31485 -42.772768 -415.16683 0 Loop time of 0.0465438 on 1 procs for 17 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.163725494 -415.166828008 -415.166828008 Force two-norm initial, final = 0.090837 0.168123 Force max component initial, final = 0.0584223 0.120918 Final line search alpha, max atom move = 3.15478e-07 3.8147e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033051 | 0.033051 | 0.033051 | 0.0 | 71.01 Neigh | 0.0081122 | 0.0081122 | 0.0081122 | 0.0 | 17.43 Comm | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003699 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27740 -415.15097 -415.15097 103.65709 72.670132 152.94049 85.360632 -415.15097 0 27741 -415.15097 -415.15097 103.65709 72.670132 152.94049 85.360632 -415.15097 0 Loop time of 0.021755 on 1 procs for 1 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150965308 -415.150965308 -415.150965308 Force two-norm initial, final = 0.255296 0.255296 Force max component initial, final = 0.184345 0.184345 Final line search alpha, max atom move = 1.03466e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018995 | 0.018995 | 0.018995 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.002132 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27741 -415.13047 -415.13047 249.60549 235.76931 196.41625 316.6309 -415.13047 0 27742 -415.13047 -415.13047 249.60549 235.76931 196.41625 316.6309 -415.13047 0 Loop time of 0.021322 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130471394 -415.130471394 -415.130471394 Force two-norm initial, final = 0.554875 0.554875 Force max component initial, final = 0.381647 0.381647 Final line search alpha, max atom move = 2.49884e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017685 | 0.017685 | 0.017685 | 0.0 | 82.94 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 5.20 Comm | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001851 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27742 -415.10838 -415.10838 413.29521 399.06699 235.20975 605.60889 -415.10838 0 27788 -415.11555 -415.11555 3.757883 6.2432874 1.1372377 3.8931238 -415.11555 0 Loop time of 0.079381 on 1 procs for 46 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108382518 -415.115548964 -415.115548964 Force two-norm initial, final = 0.946669 0.0363725 Force max component initial, final = 0.729963 0.00786667 Final line search alpha, max atom move = 7.62939e-06 6.00179e-08 Iterations, force evaluations = 46 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054182 | 0.054182 | 0.054182 | 0.0 | 68.26 Neigh | 0.016689 | 0.016689 | 0.016689 | 0.0 | 21.02 Comm | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.07 Other | | 0.005677 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27788 -415.1348 -415.1348 -134.60656 -33.899194 -145.47009 -224.4504 -415.1348 0 27799 -415.1355 -415.1355 -19.851671 -56.04826 -18.922207 15.415455 -415.1355 0 Loop time of 0.033155 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13479679 -415.135503965 -415.135503965 Force two-norm initial, final = 0.334112 0.0837775 Force max component initial, final = 0.270724 0.0675766 Final line search alpha, max atom move = 1.08076e-06 7.30344e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024611 | 0.024611 | 0.024611 | 0.0 | 74.23 Neigh | 0.0049429 | 0.0049429 | 0.0049429 | 0.0 | 14.91 Comm | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002441 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27799 -415.11965 -415.11965 146.21436 73.701528 46.640192 318.30136 -415.11965 0 27800 -415.11965 -415.11965 146.21436 73.701528 46.640192 318.30136 -415.11965 0 Loop time of 0.0184491 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.119648324 -415.119648324 -415.119648324 Force two-norm initial, final = 0.4047 0.4047 Force max component initial, final = 0.383847 0.383847 Final line search alpha, max atom move = 4.96903e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015594 | 0.015594 | 0.015594 | 0.0 | 84.52 Neigh | 0.000911 | 0.000911 | 0.000911 | 0.0 | 4.94 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001404 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27800 -415.10522 -415.10522 285.99843 125.34175 119.37387 613.27967 -415.10522 0 27812 -415.10699 -415.10699 63.245996 45.783619 47.173134 96.781235 -415.10699 0 Loop time of 0.0353699 on 1 procs for 12 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.105220246 -415.106991707 -415.106991707 Force two-norm initial, final = 0.779196 0.156992 Force max component initial, final = 0.739568 0.116671 Final line search alpha, max atom move = 4.09848e-07 4.78173e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024803 | 0.024803 | 0.024803 | 0.0 | 70.13 Neigh | 0.0066497 | 0.0066497 | 0.0066497 | 0.0 | 18.80 Comm | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002637 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27812 -415.0969 -415.0969 174.29441 55.883514 112.43981 354.55991 -415.0969 0 27813 -415.0969 -415.0969 174.29441 55.883514 112.43981 354.55991 -415.0969 0 Loop time of 0.01898 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09689502 -415.09689502 -415.09689502 Force two-norm initial, final = 0.461319 0.461319 Force max component initial, final = 0.427738 0.427738 Final line search alpha, max atom move = 4.45915e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015763 | 0.015763 | 0.015763 | 0.0 | 83.05 Neigh | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 5.55 Comm | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001562 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27813 -415.09038 -415.09038 269.58777 54.874705 165.95511 587.93351 -415.09038 0 27822 -415.09308 -415.09308 54.349147 25.942855 33.881203 103.22338 -415.09308 0 Loop time of 0.0347829 on 1 procs for 9 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.090377312 -415.093082592 -415.093082592 Force two-norm initial, final = 0.748253 0.163024 Force max component initial, final = 0.709278 0.124488 Final line search alpha, max atom move = 2.59249e-07 3.22734e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024267 | 0.024267 | 0.024267 | 0.0 | 69.77 Neigh | 0.0065768 | 0.0065768 | 0.0065768 | 0.0 | 18.91 Comm | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002654 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27822 -415.09213 -415.09213 123.53939 37.643585 63.586426 269.38815 -415.09213 0 27823 -415.09213 -415.09213 123.53939 37.643585 63.586426 269.38815 -415.09213 0 Loop time of 0.0182431 on 1 procs for 1 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092129162 -415.092129162 -415.092129162 Force two-norm initial, final = 0.350264 0.350264 Force max component initial, final = 0.325115 0.325115 Final line search alpha, max atom move = 5.8667e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015046 | 0.015046 | 0.015046 | 0.0 | 82.48 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 5.93 Comm | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001483 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27823 -415.09541 -415.09541 176.85075 67.058737 67.696813 395.79671 -415.09541 0 27824 -415.09541 -415.09541 176.85075 67.058737 67.696813 395.79671 -415.09541 0 Loop time of 0.020201 on 1 procs for 1 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.09540556 -415.09540556 -415.09540556 Force two-norm initial, final = 0.501076 0.501076 Force max component initial, final = 0.477672 0.477672 Final line search alpha, max atom move = 3.99301e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016916 | 0.016916 | 0.016916 | 0.0 | 83.74 Neigh | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 4.37 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001791 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27824 -415.10275 -415.10275 210.61148 108.48245 48.051344 475.30064 -415.10275 0 27825 -415.10275 -415.10275 210.61148 108.48245 48.051344 475.30064 -415.10275 0 Loop time of 0.0210011 on 1 procs for 1 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102746831 -415.102746831 -415.102746831 Force two-norm initial, final = 0.599364 0.599364 Force max component initial, final = 0.573623 0.573623 Final line search alpha, max atom move = 3.32509e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017748 | 0.017748 | 0.017748 | 0.0 | 84.51 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 3.45 Comm | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001884 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27825 -415.11351 -415.11351 218.51879 142.37028 11.763911 501.42217 -415.11351 0 27826 -415.11351 -415.11351 218.51879 142.37028 11.763911 501.42217 -415.11351 0 Loop time of 0.016001 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.113507368 -415.113507368 -415.113507368 Force two-norm initial, final = 0.63639 0.63639 Force max component initial, final = 0.605148 0.605148 Final line search alpha, max atom move = 1.57594e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013568 | 0.013568 | 0.013568 | 0.0 | 84.79 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.49 Comm | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001194 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27826 -415.12658 -415.12658 190.68622 135.51167 -30.095517 466.64252 -415.12658 0 27827 -415.12658 -415.12658 190.68622 135.51167 -30.095517 466.64252 -415.12658 0 Loop time of 0.0217249 on 1 procs for 1 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126581406 -415.126581406 -415.126581406 Force two-norm initial, final = 0.595203 0.595203 Force max component initial, final = 0.563174 0.563174 Final line search alpha, max atom move = 3.38679e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018404 | 0.018404 | 0.018404 | 0.0 | 84.71 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 3.45 Comm | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001891 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27827 -415.14058 -415.14058 116.88712 51.186807 -67.568298 367.04286 -415.14058 0 27828 -415.14058 -415.14058 116.88712 51.186807 -67.568298 367.04286 -415.14058 0 Loop time of 0.021174 on 1 procs for 1 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140578926 -415.140578926 -415.140578926 Force two-norm initial, final = 0.468288 0.468288 Force max component initial, final = 0.442971 0.442971 Final line search alpha, max atom move = 4.30581e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017919 | 0.017919 | 0.017919 | 0.0 | 84.63 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 3.46 Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001871 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27828 -415.15418 -415.15418 -0.96806089 -121.65049 -96.788426 215.53474 -415.15418 0 27839 -415.15693 -415.15693 82.896445 -0.54367976 112.71343 136.51959 -415.15693 0 Loop time of 0.0325851 on 1 procs for 11 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1541844 -415.156929179 -415.156929179 Force two-norm initial, final = 0.355824 0.217218 Force max component initial, final = 0.260121 0.164689 Final line search alpha, max atom move = 2.3163e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022291 | 0.022291 | 0.022291 | 0.0 | 68.41 Neigh | 0.0067692 | 0.0067692 | 0.0067692 | 0.0 | 20.77 Comm | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.00226 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27839 -415.17052 -415.17052 -54.929615 -217.99525 86.731917 -33.525509 -415.17052 0 27843 -415.17061 -415.17061 53.994292 -1.8363712 103.99152 59.827731 -415.17061 0 Loop time of 0.0212641 on 1 procs for 4 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170518587 -415.170613638 -415.170613638 Force two-norm initial, final = 0.296904 0.165189 Force max component initial, final = 0.263055 0.125452 Final line search alpha, max atom move = 3.04077e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018847 | 0.018847 | 0.018847 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001819 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27843 -415.18176 -415.18176 -56.649213 -175.94335 83.18856 -77.192854 -415.18176 0 27846 -415.18183 -415.18183 53.918954 33.09644 78.687855 49.972567 -415.18183 0 Loop time of 0.02122 on 1 procs for 3 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181756834 -415.181828187 -415.181828187 Force two-norm initial, final = 0.282404 0.173033 Force max component initial, final = 0.21228 0.0949079 Final line search alpha, max atom move = 4.01937e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018616 | 0.018616 | 0.018616 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001994 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27846 -415.18853 -415.18853 12.084591 -19.254147 66.545 -11.037081 -415.18853 0 27854 -415.19039 -415.19039 61.86633 77.896175 26.167944 81.534871 -415.19039 0 Loop time of 0.0278752 on 1 procs for 8 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188531337 -415.190394985 -415.190394985 Force two-norm initial, final = 0.16854 0.148258 Force max component initial, final = 0.0802763 0.0983578 Final line search alpha, max atom move = 3.65324e-07 3.59325e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021079 | 0.021079 | 0.021079 | 0.0 | 75.62 Neigh | 0.0036414 | 0.0036414 | 0.0036414 | 0.0 | 13.06 Comm | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.002174 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27854 -415.18979 -415.18979 106.12315 175.91087 27.042261 115.41631 -415.18979 0 27855 -415.18979 -415.18979 106.12315 175.91087 27.042261 115.41631 -415.18979 0 Loop time of 0.0171652 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189785524 -415.189785524 -415.189785524 Force two-norm initial, final = 0.259571 0.259571 Force max component initial, final = 0.212193 0.212193 Final line search alpha, max atom move = 1.79775e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015216 | 0.015216 | 0.015216 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001472 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27855 -415.17931 -415.17931 222.21345 379.55309 48.325988 238.76127 -415.17931 0 27860 -415.1794 -415.1794 52.044891 101.87313 -8.0306068 62.292145 -415.1794 0 Loop time of 0.026715 on 1 procs for 5 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179310146 -415.179401293 -415.179401293 Force two-norm initial, final = 0.547073 0.15402 Force max component initial, final = 0.457836 0.122878 Final line search alpha, max atom move = 4.76423e-07 5.85419e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023355 | 0.023355 | 0.023355 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.00257 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27860 -415.15825 -415.15825 205.72678 336.08081 27.680831 253.41869 -415.15825 0 27861 -415.15825 -415.15825 205.72678 336.08081 27.680831 253.41869 -415.15825 0 Loop time of 0.0176749 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158251662 -415.158251662 -415.158251662 Force two-norm initial, final = 0.52351 0.52351 Force max component initial, final = 0.40549 0.40549 Final line search alpha, max atom move = 2.35191e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014659 | 0.014659 | 0.014659 | 0.0 | 82.93 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 6.26 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001387 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27861 -415.12638 -415.12638 355.75604 522.43245 63.769234 481.06644 -415.12638 0 27875 -415.13102 -415.13102 39.821455 28.666544 41.042733 49.75509 -415.13102 0 Loop time of 0.035841 on 1 procs for 14 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126382662 -415.131021899 -415.131021899 Force two-norm initial, final = 0.88745 0.101023 Force max component initial, final = 0.630328 0.0600409 Final line search alpha, max atom move = 8.43256e-07 5.06299e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026371 | 0.026371 | 0.026371 | 0.0 | 73.58 Neigh | 0.0054538 | 0.0054538 | 0.0054538 | 0.0 | 15.22 Comm | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.19 Other | | 0.002721 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27875 -415.09293 -415.09293 161.11288 117.91035 74.924881 290.50342 -415.09293 0 27876 -415.09293 -415.09293 161.11288 117.91035 74.924881 290.50342 -415.09293 0 Loop time of 0.0232 on 1 procs for 1 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.092932396 -415.092932396 -415.092932396 Force two-norm initial, final = 0.414211 0.414211 Force max component initial, final = 0.350661 0.350661 Final line search alpha, max atom move = 5.43929e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019296 | 0.019296 | 0.019296 | 0.0 | 83.17 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 4.72 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002087 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27876 -415.0456 -415.0456 243.11325 94.319993 99.869546 535.1502 -415.0456 0 27896 -415.05229 -415.05229 38.288388 3.1546611 8.8504111 102.86009 -415.05229 0 Loop time of 0.0519371 on 1 procs for 20 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.04560088 -415.052294868 -415.052294868 Force two-norm initial, final = 0.711509 0.1476 Force max component initial, final = 0.64597 0.124144 Final line search alpha, max atom move = 3.07281e-07 3.8147e-08 Iterations, force evaluations = 20 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034721 | 0.034721 | 0.034721 | 0.0 | 66.85 Neigh | 0.011661 | 0.011661 | 0.011661 | 0.0 | 22.45 Comm | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003555 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27896 -415.00157 -415.00157 96.9754 -103.49358 37.588382 356.8314 -415.00157 0 27899 -415.00168 -415.00168 76.349654 59.13132 73.470461 96.44718 -415.00168 0 Loop time of 0.024189 on 1 procs for 3 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.001574793 -415.001683728 -415.001683728 Force two-norm initial, final = 0.481569 0.233353 Force max component initial, final = 0.430878 0.116411 Final line search alpha, max atom move = 1.04692e-07 1.21874e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019263 | 0.019263 | 0.019263 | 0.0 | 79.64 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 8.97 Comm | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.14 Other | | 0.001991 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27899 -414.94535 -414.94535 137.83254 -70.799531 107.4543 376.84283 -414.94535 0 27900 -414.94541 -414.94541 -273.30788 -341.71756 -289.22538 -188.9807 -414.94541 0 27948 -414.96028 -414.96028 5.3582736 10.767099 3.7440438 1.563678 -414.96028 0 Loop time of 0.0864129 on 1 procs for 49 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.945351452 -414.960284914 -414.960284914 Force two-norm initial, final = 0.556907 0.033199 Force max component initial, final = 0.455064 0.0130135 Final line search alpha, max atom move = 5.86268e-06 7.62939e-08 Iterations, force evaluations = 49 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060491 | 0.060491 | 0.060491 | 0.0 | 70.00 Neigh | 0.016098 | 0.016098 | 0.016098 | 0.0 | 18.63 Comm | 0.0031407 | 0.0031407 | 0.0031407 | 0.0 | 3.63 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.09 Other | | 0.006597 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27948 -414.91262 -414.91262 138.45294 -4.5394835 57.60346 362.29484 -414.91262 0 27978 -414.91584 -414.91584 54.121146 29.130075 80.947459 52.285904 -414.91584 0 Loop time of 0.057024 on 1 procs for 30 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.912621018 -414.915835444 -414.915835444 Force two-norm initial, final = 0.461959 0.127803 Force max component initial, final = 0.437708 0.0978399 Final line search alpha, max atom move = 5.938e-07 5.80973e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039281 | 0.039281 | 0.039281 | 0.0 | 68.88 Neigh | 0.011443 | 0.011443 | 0.011443 | 0.0 | 20.07 Comm | 0.0020101 | 0.0020101 | 0.0020101 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004243 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27978 -414.87702 -414.87702 249.87397 140.19835 145.78879 463.63478 -414.87702 0 28000 -414.88103 -414.88103 -8.0460612 -19.41142 31.945559 -36.672323 -414.88103 0 28008 -414.8815 -414.8815 54.470158 47.050313 56.873736 59.486426 -414.8815 0 Loop time of 0.0548542 on 1 procs for 30 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.87702454 -414.881498264 -414.881498264 Force two-norm initial, final = 0.629082 0.130278 Force max component initial, final = 0.560314 0.071878 Final line search alpha, max atom move = 5.30719e-07 3.8147e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035478 | 0.035478 | 0.035478 | 0.0 | 64.68 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 25.09 Comm | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.003551 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28008 -414.85536 -414.85536 274.842 224.91133 125.72246 473.89222 -414.85536 0 28037 -414.86182 -414.86182 49.526451 53.71953 102.01171 -7.1518832 -414.86182 0 Loop time of 0.0715649 on 1 procs for 29 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855363146 -414.861822361 -414.861822361 Force two-norm initial, final = 0.672561 0.148746 Force max component initial, final = 0.572992 0.12345 Final line search alpha, max atom move = 4.24788e-07 5.24398e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042231 | 0.042231 | 0.042231 | 0.0 | 59.01 Neigh | 0.021914 | 0.021914 | 0.021914 | 0.0 | 30.62 Comm | 0.0027745 | 0.0027745 | 0.0027745 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004591 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 46 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28037 -414.84896 -414.84896 244.70265 222.8004 162.33038 348.97717 -414.84896 0 28082 -414.8584 -414.8584 45.946373 84.220345 -6.5486185 60.167392 -414.8584 0 Loop time of 0.0963202 on 1 procs for 45 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.848963483 -414.858399526 -414.858399526 Force two-norm initial, final = 0.553157 0.137198 Force max component initial, final = 0.422203 0.101948 Final line search alpha, max atom move = 3.74181e-07 3.8147e-08 Iterations, force evaluations = 45 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053508 | 0.053508 | 0.053508 | 0.0 | 55.55 Neigh | 0.032986 | 0.032986 | 0.032986 | 0.0 | 34.25 Comm | 0.0039725 | 0.0039725 | 0.0039725 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.06 Other | | 0.0058 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 70 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28082 -414.85595 -414.85595 188.13446 210.53073 34.773342 319.09931 -414.85595 0 28100 -414.85784 -414.85784 30.438797 17.15947 43.002029 31.154891 -414.85784 0 28137 -414.86146 -414.86146 15.74279 -37.749246 13.185989 71.791627 -414.86146 0 Loop time of 0.083775 on 1 procs for 55 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855947581 -414.861464537 -414.861464537 Force two-norm initial, final = 0.475393 0.103206 Force max component initial, final = 0.386259 0.0869059 Final line search alpha, max atom move = 8.77891e-07 7.62939e-08 Iterations, force evaluations = 55 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056055 | 0.056055 | 0.056055 | 0.0 | 66.91 Neigh | 0.019074 | 0.019074 | 0.019074 | 0.0 | 22.77 Comm | 0.0029867 | 0.0029867 | 0.0029867 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.07 Other | | 0.00558 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28137 -414.86338 -414.86338 107.07222 47.803854 35.819873 237.59292 -414.86338 0 28139 -414.86338 -414.86338 38.001856 -13.814028 -23.817688 151.63728 -414.86338 0 Loop time of 0.024338 on 1 procs for 2 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863375625 -414.863377576 -414.863377576 Force two-norm initial, final = 0.301611 0.194445 Force max component initial, final = 0.2877 0.183621 Final line search alpha, max atom move = 2.07748e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019483 | 0.019483 | 0.019483 | 0.0 | 80.05 Neigh | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 8.18 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002077 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28139 -414.8651 -414.8651 89.876363 39.528091 -13.604244 243.70524 -414.8651 0 28140 -414.8651 -414.8651 89.876363 39.528091 -13.604244 243.70524 -414.8651 0 Loop time of 0.0183542 on 1 procs for 1 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865097778 -414.865097778 -414.865097778 Force two-norm initial, final = 0.309658 0.309658 Force max component initial, final = 0.295129 0.295129 Final line search alpha, max atom move = 1.29255e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015135 | 0.015135 | 0.015135 | 0.0 | 82.46 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 5.69 Comm | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001584 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28140 -414.86563 -414.86563 95.713365 51.993174 -15.820782 250.9677 -414.86563 0 28141 -414.86563 -414.86563 95.713365 51.993174 -15.820782 250.9677 -414.86563 0 Loop time of 0.015276 on 1 procs for 1 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865628243 -414.865628243 -414.865628243 Force two-norm initial, final = 0.321568 0.321568 Force max component initial, final = 0.303923 0.303923 Final line search alpha, max atom move = 6.27575e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012953 | 0.012953 | 0.012953 | 0.0 | 84.79 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 4.50 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.13 Other | | 0.001169 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28141 -414.86476 -414.86476 55.087611 21.577854 -30.264761 173.94974 -414.86476 0 28142 -414.86476 -414.86476 55.087611 21.577854 -30.264761 173.94974 -414.86476 0 Loop time of 0.017489 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864758834 -414.864758834 -414.864758834 Force two-norm initial, final = 0.224365 0.224365 Force max component initial, final = 0.210654 0.210654 Final line search alpha, max atom move = 1.81088e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014714 | 0.014714 | 0.014714 | 0.0 | 84.13 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 3.99 Comm | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.00156 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28142 -414.86306 -414.86306 -26.217644 -45.050091 -57.052663 23.449823 -414.86306 0 28144 -414.86307 -414.86307 26.085041 16.924821 11.004175 50.326126 -414.86307 0 Loop time of 0.0158019 on 1 procs for 2 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86306259 -414.863066033 -414.863066033 Force two-norm initial, final = 0.0975433 0.0725179 Force max component initial, final = 0.0690911 0.0609401 Final line search alpha, max atom move = 2.04235e-06 1.24461e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013293 | 0.013293 | 0.013293 | 0.0 | 84.12 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.63 Comm | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001264 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28144 -414.86195 -414.86195 -89.341853 -79.447842 -28.507459 -160.07026 -414.86195 0 28159 -414.86249 -414.86249 -0.79442771 -15.170852 1.3188909 11.468678 -414.86249 0 Loop time of 0.0407262 on 1 procs for 15 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861950622 -414.862488638 -414.862488638 Force two-norm initial, final = 0.225199 0.0471613 Force max component initial, final = 0.193834 0.0183676 Final line search alpha, max atom move = 4.15372e-06 7.62939e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028045 | 0.028045 | 0.028045 | 0.0 | 68.86 Neigh | 0.0082533 | 0.0082533 | 0.0082533 | 0.0 | 20.27 Comm | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002896 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15533 Ave neighs/atom = 133.905 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28159 -414.86477 -414.86477 -151.30242 -143.53111 -52.225713 -258.15044 -414.86477 0 28167 -414.86582 -414.86582 43.722066 30.649245 -16.243469 116.76042 -414.86582 0 Loop time of 0.0319791 on 1 procs for 8 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864771241 -414.865821047 -414.865821047 Force two-norm initial, final = 0.375985 0.155902 Force max component initial, final = 0.312546 0.141379 Final line search alpha, max atom move = 2.69821e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023033 | 0.023033 | 0.023033 | 0.0 | 72.02 Neigh | 0.0054402 | 0.0054402 | 0.0054402 | 0.0 | 17.01 Comm | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002373 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28167 -414.87448 -414.87448 -140.41714 -130.89534 -82.465314 -207.89076 -414.87448 0 28181 -414.87812 -414.87812 8.8840286 18.659312 -10.127123 18.119897 -414.87812 0 Loop time of 0.04287 on 1 procs for 14 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874476077 -414.878122004 -414.878122004 Force two-norm initial, final = 0.337429 0.0664722 Force max component initial, final = 0.251606 0.022576 Final line search alpha, max atom move = 1.55699e-06 3.51506e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029634 | 0.029634 | 0.029634 | 0.0 | 69.13 Neigh | 0.0084026 | 0.0084026 | 0.0084026 | 0.0 | 19.60 Comm | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.003226 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28181 -414.89714 -414.89714 -194.40324 -148.37399 -84.533087 -350.30263 -414.89714 0 28190 -414.90025 -414.90025 67.552052 72.990553 76.413938 53.251664 -414.90025 0 Loop time of 0.0273919 on 1 procs for 9 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.897137236 -414.900252036 -414.900252036 Force two-norm initial, final = 0.494181 0.170993 Force max component initial, final = 0.423795 0.0923946 Final line search alpha, max atom move = 3.08435e-07 2.84977e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020464 | 0.020464 | 0.020464 | 0.0 | 74.71 Neigh | 0.0040319 | 0.0040319 | 0.0040319 | 0.0 | 14.72 Comm | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001962 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28190 -414.92878 -414.92878 -112.39238 -27.806994 2.7187126 -312.08887 -414.92878 0 28200 -414.93251 -414.93251 42.500242 9.5928629 22.167603 95.740261 -414.93251 0 28202 -414.93252 -414.93252 20.126866 -9.2002704 2.11702 67.463849 -414.93252 0 Loop time of 0.045274 on 1 procs for 12 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.928777676 -414.932515779 -414.932515779 Force two-norm initial, final = 0.409591 0.135381 Force max component initial, final = 0.377368 0.0815993 Final line search alpha, max atom move = 4.67491e-07 3.8147e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031247 | 0.031247 | 0.031247 | 0.0 | 69.02 Neigh | 0.0088735 | 0.0088735 | 0.0088735 | 0.0 | 19.60 Comm | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 3.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.10 Other | | 0.003492 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28202 -414.96535 -414.96535 -112.56467 -13.019353 -66.577757 -258.0969 -414.96535 0 28238 -414.97969 -414.97969 53.953291 55.915711 55.772029 50.172132 -414.97969 0 Loop time of 0.0787699 on 1 procs for 36 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.965346682 -414.979693591 -414.979693591 Force two-norm initial, final = 0.37449 0.138291 Force max component initial, final = 0.311986 0.0675286 Final line search alpha, max atom move = 3.25748e-07 2.19973e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048386 | 0.048386 | 0.048386 | 0.0 | 61.43 Neigh | 0.021632 | 0.021632 | 0.021632 | 0.0 | 27.46 Comm | 0.003149 | 0.003149 | 0.003149 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.14 Other | | 0.005491 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 46 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28238 -415.01715 -415.01715 -44.5209 120.14083 0.049800182 -253.75333 -415.01715 0 28275 -415.02536 -415.02536 10.271148 10.994674 -5.9323094 25.751079 -415.02536 0 Loop time of 0.0788889 on 1 procs for 37 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.017146477 -415.025360873 -415.025360873 Force two-norm initial, final = 0.368492 0.0705656 Force max component initial, final = 0.306545 0.0311273 Final line search alpha, max atom move = 2.27782e-06 7.09023e-08 Iterations, force evaluations = 37 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049046 | 0.049046 | 0.049046 | 0.0 | 62.17 Neigh | 0.021091 | 0.021091 | 0.021091 | 0.0 | 26.73 Comm | 0.0031412 | 0.0031412 | 0.0031412 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.005554 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28275 -415.06361 -415.06361 -106.035 27.62657 -48.4034 -297.32817 -415.06361 0 28300 -415.06631 -415.06631 28.769025 -0.90897855 37.975018 49.241037 -415.06631 0 28301 -415.06631 -415.06631 28.769025 -0.90897855 37.975018 49.241037 -415.06631 0 Loop time of 0.0509319 on 1 procs for 26 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.063608207 -415.066314612 -415.066314612 Force two-norm initial, final = 0.375847 0.0915132 Force max component initial, final = 0.359029 0.0594812 Final line search alpha, max atom move = 1.27976e-06 7.61214e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032856 | 0.032856 | 0.032856 | 0.0 | 64.51 Neigh | 0.012843 | 0.012843 | 0.012843 | 0.0 | 25.22 Comm | 0.001946 | 0.001946 | 0.001946 | 0.0 | 3.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003221 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 31 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28301 -415.09828 -415.09828 -125.694 -91.763812 -5.0331733 -280.28503 -415.09828 0 28311 -415.10002 -415.10002 44.014828 52.680541 53.848728 25.515215 -415.10002 0 Loop time of 0.030407 on 1 procs for 10 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.098282706 -415.100015158 -415.100015158 Force two-norm initial, final = 0.377668 0.118024 Force max component initial, final = 0.33835 0.0649782 Final line search alpha, max atom move = 6.30789e-07 4.09875e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020972 | 0.020972 | 0.020972 | 0.0 | 68.97 Neigh | 0.0063093 | 0.0063093 | 0.0063093 | 0.0 | 20.75 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002024 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28311 -415.12483 -415.12483 -147.13787 -146.57136 6.2375076 -301.07975 -415.12483 0 28349 -415.13629 -415.13629 16.012814 40.514872 9.4743898 -1.9508192 -415.13629 0 Loop time of 0.064791 on 1 procs for 38 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12482787 -415.136285693 -415.136285693 Force two-norm initial, final = 0.427687 0.0679841 Force max component initial, final = 0.363346 0.0488577 Final line search alpha, max atom move = 1.79567e-06 8.7732e-08 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041476 | 0.041476 | 0.041476 | 0.0 | 64.02 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 25.82 Comm | 0.002461 | 0.002461 | 0.002461 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004072 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28349 -415.15918 -415.15918 -201.64468 -228.96534 -25.45933 -350.50938 -415.15918 0 28383 -415.16339 -415.16339 46.093759 137.23846 67.704333 -66.661516 -415.16339 0 Loop time of 0.064765 on 1 procs for 34 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15918029 -415.163385374 -415.163385374 Force two-norm initial, final = 0.518013 0.206791 Force max component initial, final = 0.422757 0.165491 Final line search alpha, max atom move = 1.89162e-07 3.13047e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046107 | 0.046107 | 0.046107 | 0.0 | 71.19 Neigh | 0.011355 | 0.011355 | 0.011355 | 0.0 | 17.53 Comm | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.005012 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28383 -415.17855 -415.17855 -141.16229 -125.03812 54.209391 -352.65812 -415.17855 0 28386 -415.17867 -415.17867 33.793487 37.940181 91.393686 -27.953407 -415.17867 0 Loop time of 0.02526 on 1 procs for 3 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178554786 -415.178670595 -415.178670595 Force two-norm initial, final = 0.464501 0.153338 Force max component initial, final = 0.425156 0.110135 Final line search alpha, max atom move = 3.46366e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021033 | 0.021033 | 0.021033 | 0.0 | 83.27 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 4.30 Comm | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002365 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28386 -415.18285 -415.18285 -76.444551 -138.41353 101.47918 -192.39931 -415.18285 0 28388 -415.18295 -415.18295 106.30568 79.317117 185.21102 54.388892 -415.18295 0 Loop time of 0.0167449 on 1 procs for 2 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.182847297 -415.182949148 -415.182949148 Force two-norm initial, final = 0.334384 0.280357 Force max component initial, final = 0.231896 0.223152 Final line search alpha, max atom move = 1.28612e-07 2.87001e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013837 | 0.013837 | 0.013837 | 0.0 | 82.63 Neigh | 0.001034 | 0.001034 | 0.001034 | 0.0 | 6.18 Comm | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001355 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28388 -415.17765 -415.17765 98.439009 44.252114 215.9264 35.138513 -415.17765 0 28389 -415.17765 -415.17765 98.439009 44.252114 215.9264 35.138513 -415.17765 0 Loop time of 0.0182259 on 1 procs for 1 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177654234 -415.177654234 -415.177654234 Force two-norm initial, final = 0.294212 0.294212 Force max component initial, final = 0.260188 0.260188 Final line search alpha, max atom move = 7.33065e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016112 | 0.016112 | 0.016112 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00161 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28389 -415.16546 -415.16546 191.68759 155.55436 259.69618 159.81223 -415.16546 0 28390 -415.16546 -415.16546 191.68759 155.55436 259.69618 159.81223 -415.16546 0 Loop time of 0.0175271 on 1 procs for 1 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165460283 -415.165460283 -415.165460283 Force two-norm initial, final = 0.420787 0.420787 Force max component initial, final = 0.31293 0.31293 Final line search alpha, max atom move = 6.09512e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015368 | 0.015368 | 0.015368 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001673 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28390 -415.14924 -415.14924 354.57014 354.64946 311.81992 397.24104 -415.14924 0 28392 -415.14925 -415.14925 113.23454 113.04692 74.571327 152.08539 -415.14925 0 Loop time of 0.0218091 on 1 procs for 2 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149237284 -415.149253556 -415.149253556 Force two-norm initial, final = 0.746051 0.252728 Force max component initial, final = 0.47867 0.183298 Final line search alpha, max atom move = 1.04057e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01751 | 0.01751 | 0.01751 | 0.0 | 80.29 Neigh | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 8.25 Comm | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001728 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28392 -415.13145 -415.13145 297.54737 306.22081 136.16327 450.25801 -415.13145 0 28400 -415.13257 -415.13257 10.383334 14.019069 -7.4490804 24.580013 -415.13257 0 28407 -415.13299 -415.13299 32.424482 26.544819 52.688329 18.040298 -415.13299 0 Loop time of 0.0377359 on 1 procs for 15 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13145406 -415.132990942 -415.132990942 Force two-norm initial, final = 0.685453 0.0907166 Force max component initial, final = 0.54273 0.06355 Final line search alpha, max atom move = 1.20053e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026354 | 0.026354 | 0.026354 | 0.0 | 69.84 Neigh | 0.0069356 | 0.0069356 | 0.0069356 | 0.0 | 18.38 Comm | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 3.33 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.003134 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28407 -415.15049 -415.15049 -100.85266 -4.7628205 -106.95789 -190.83726 -415.15049 0 28409 -415.15055 -415.15055 37.231535 103.78416 34.439254 -26.528808 -415.15055 0 Loop time of 0.018779 on 1 procs for 2 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15048969 -415.15054884 -415.15054884 Force two-norm initial, final = 0.271737 0.150538 Force max component initial, final = 0.230121 0.125125 Final line search alpha, max atom move = 3.08154e-07 3.85577e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015898 | 0.015898 | 0.015898 | 0.0 | 84.66 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 3.91 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001591 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28409 -415.13613 -415.13613 227.86474 249.71899 133.7021 300.17311 -415.13613 0 28410 -415.13613 -415.13613 227.86474 249.71899 133.7021 300.17311 -415.13613 0 Loop time of 0.0222619 on 1 procs for 1 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136127894 -415.136127894 -415.136127894 Force two-norm initial, final = 0.500377 0.500377 Force max component initial, final = 0.361895 0.361895 Final line search alpha, max atom move = 2.63522e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018631 | 0.018631 | 0.018631 | 0.0 | 83.69 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 4.79 Comm | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001901 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28410 -415.12266 -415.12266 387.44414 312.15593 234.82428 615.35221 -415.12266 0 28421 -415.12396 -415.12396 64.843082 81.202559 87.633907 25.692779 -415.12396 0 Loop time of 0.0373209 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122655495 -415.123960565 -415.123960565 Force two-norm initial, final = 0.884701 0.165594 Force max component initial, final = 0.741882 0.105734 Final line search alpha, max atom move = 3.19791e-07 3.38126e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026756 | 0.026756 | 0.026756 | 0.0 | 71.69 Neigh | 0.0065336 | 0.0065336 | 0.0065336 | 0.0 | 17.51 Comm | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.11 Other | | 0.002736 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28421 -415.11437 -415.11437 191.52158 99.024656 174.12574 301.41435 -415.11437 0 28423 -415.11437 -415.11437 61.305924 -17.507359 45.055511 156.36962 -415.11437 0 Loop time of 0.0245731 on 1 procs for 2 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114365084 -415.114370652 -415.114370652 Force two-norm initial, final = 0.445442 0.216431 Force max component initial, final = 0.363577 0.188635 Final line search alpha, max atom move = 2.02227e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019416 | 0.019416 | 0.019416 | 0.0 | 79.01 Neigh | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 9.07 Comm | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.13 Other | | 0.002088 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28423 -415.10824 -415.10824 165.98012 -13.136462 109.49706 401.57976 -415.10824 0 28442 -415.11163 -415.11163 27.159066 56.943655 27.557619 -3.0240769 -415.11163 0 Loop time of 0.044534 on 1 procs for 19 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.108238101 -415.111625839 -415.111625839 Force two-norm initial, final = 0.515788 0.0927155 Force max component initial, final = 0.484486 0.0687365 Final line search alpha, max atom move = 1.10995e-06 7.62939e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029715 | 0.029715 | 0.029715 | 0.0 | 66.72 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 22.62 Comm | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003093 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28442 -415.11093 -415.11093 101.72964 71.964557 60.896436 172.32792 -415.11093 0 28443 -415.11093 -415.11093 101.72964 71.964557 60.896436 172.32792 -415.11093 0 Loop time of 0.019278 on 1 procs for 1 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110930828 -415.110930828 -415.110930828 Force two-norm initial, final = 0.245628 0.245628 Force max component initial, final = 0.207962 0.207962 Final line search alpha, max atom move = 1.83432e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015874 | 0.015874 | 0.015874 | 0.0 | 82.34 Neigh | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 5.59 Comm | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001727 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28443 -415.11436 -415.11436 156.33006 101.95697 62.094519 304.93868 -415.11436 0 28444 -415.11436 -415.11436 156.33006 101.95697 62.094519 304.93868 -415.11436 0 Loop time of 0.015471 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.114363767 -415.114363767 -415.114363767 Force two-norm initial, final = 0.402531 0.402531 Force max component initial, final = 0.367994 0.367994 Final line search alpha, max atom move = 5.18309e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013125 | 0.013125 | 0.013125 | 0.0 | 84.83 Neigh | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 4.53 Comm | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001157 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28444 -415.12171 -415.12171 185.73098 139.68411 32.333435 385.17538 -415.12171 0 28451 -415.12298 -415.12298 74.630734 53.187249 92.970607 77.734346 -415.12298 0 Loop time of 0.026489 on 1 procs for 7 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121707859 -415.122983898 -415.122983898 Force two-norm initial, final = 0.503057 0.177934 Force max component initial, final = 0.464822 0.112247 Final line search alpha, max atom move = 3.39848e-07 3.8147e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021144 | 0.021144 | 0.021144 | 0.0 | 79.82 Neigh | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 8.94 Comm | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002087 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28451 -415.13354 -415.13354 67.551915 75.36136 38.942192 88.352193 -415.13354 0 28452 -415.13354 -415.13354 67.551915 75.36136 38.942192 88.352193 -415.13354 0 Loop time of 0.0170879 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133537852 -415.133537852 -415.133537852 Force two-norm initial, final = 0.165097 0.165097 Force max component initial, final = 0.106641 0.106641 Final line search alpha, max atom move = 3.57716e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014004 | 0.014004 | 0.014004 | 0.0 | 81.95 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 6.67 Comm | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001405 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28452 -415.14579 -415.14579 18.677115 48.234377 -28.282046 36.079014 -415.14579 0 28453 -415.14579 -415.14579 18.677115 48.234377 -28.282046 36.079014 -415.14579 0 Loop time of 0.0200312 on 1 procs for 1 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145788459 -415.145788459 -415.145788459 Force two-norm initial, final = 0.11166 0.11166 Force max component initial, final = 0.0582186 0.0582186 Final line search alpha, max atom move = 6.55237e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0169 | 0.0169 | 0.0169 | 0.0 | 84.37 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 3.57 Comm | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.07 Other | | 0.001798 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28453 -415.15815 -415.15815 -80.738745 -64.526568 -96.245192 -81.444474 -415.15815 0 28464 -415.15937 -415.15937 47.295607 61.212537 52.67103 28.003253 -415.15937 0 Loop time of 0.034718 on 1 procs for 11 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158154003 -415.159370385 -415.159370385 Force two-norm initial, final = 0.201826 0.110382 Force max component initial, final = 0.116167 0.0738763 Final line search alpha, max atom move = 8.03095e-07 5.93297e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025212 | 0.025212 | 0.025212 | 0.0 | 72.62 Neigh | 0.0057051 | 0.0057051 | 0.0057051 | 0.0 | 16.43 Comm | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002575 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28464 -415.17158 -415.17158 -95.583417 -142.72717 -7.4010689 -136.62201 -415.17158 0 28481 -415.17238 -415.17238 19.180858 21.764364 -27.103725 62.881934 -415.17238 0 Loop time of 0.0458438 on 1 procs for 17 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.171577746 -415.172382494 -415.172382494 Force two-norm initial, final = 0.248543 0.0909458 Force max component initial, final = 0.172239 0.075885 Final line search alpha, max atom move = 1.32298e-06 1.00394e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030694 | 0.030694 | 0.030694 | 0.0 | 66.95 Neigh | 0.010019 | 0.010019 | 0.010019 | 0.0 | 21.85 Comm | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003347 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28481 -415.18375 -415.18375 -133.78058 -222.21295 -71.434409 -107.69439 -415.18375 0 28495 -415.18423 -415.18423 8.3512039 12.722393 0.73422083 11.596998 -415.18423 0 Loop time of 0.02565 on 1 procs for 14 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183751118 -415.184227209 -415.184227209 Force two-norm initial, final = 0.316566 0.0301504 Force max component initial, final = 0.268116 0.0153517 Final line search alpha, max atom move = 1.14305e-05 1.75478e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022725 | 0.022725 | 0.022725 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002227 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28495 -415.19336 -415.19336 -99.291764 -164.88779 -21.670201 -111.3173 -415.19336 0 28500 -415.19367 -415.19367 -99.722733 2.5373548 -211.05957 -90.645987 -415.19367 0 28503 -415.19372 -415.19372 -0.58542589 22.202971 -26.059812 2.100563 -415.19372 0 Loop time of 0.0250208 on 1 procs for 8 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.193361579 -415.193724527 -415.193724527 Force two-norm initial, final = 0.248218 0.0479714 Force max component initial, final = 0.19891 0.031428 Final line search alpha, max atom move = 4.85515e-06 1.52588e-07 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022171 | 0.022171 | 0.022171 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 2.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002139 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28503 -415.19793 -415.19793 -13.972542 3.5715468 -20.612172 -24.877002 -415.19793 0 28509 -415.19798 -415.19798 36.447227 27.325776 43.184049 38.831856 -415.19798 0 Loop time of 0.0280111 on 1 procs for 6 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19793367 -415.197979355 -415.197979355 Force two-norm initial, final = 0.0478305 0.081145 Force max component initial, final = 0.030006 0.0520867 Final line search alpha, max atom move = 1.20791e-06 6.29159e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020912 | 0.020912 | 0.020912 | 0.0 | 74.66 Neigh | 0.0039108 | 0.0039108 | 0.0039108 | 0.0 | 13.96 Comm | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002216 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28509 -415.19402 -415.19402 126.76334 177.21835 79.794067 123.2776 -415.19402 0 28510 -415.19402 -415.19402 126.76334 177.21835 79.794067 123.2776 -415.19402 0 Loop time of 0.018872 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.194021897 -415.194021897 -415.194021897 Force two-norm initial, final = 0.279338 0.279338 Force max component initial, final = 0.213742 0.213742 Final line search alpha, max atom move = 8.92361e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016686 | 0.016686 | 0.016686 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001677 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28510 -415.17969 -415.17969 291.30182 431.40942 140.49132 302.00471 -415.17969 0 28523 -415.1806 -415.1806 4.1357496 -31.042917 33.391144 10.059022 -415.1806 0 Loop time of 0.0246181 on 1 procs for 13 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179690502 -415.180604844 -415.180604844 Force two-norm initial, final = 0.664364 0.0592142 Force max component initial, final = 0.52032 0.0402957 Final line search alpha, max atom move = 1.89335e-06 7.62939e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021849 | 0.021849 | 0.021849 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002106 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28523 -415.15673 -415.15673 195.19045 230.313 105.68418 249.57417 -415.15673 0 28526 -415.15674 -415.15674 51.267902 78.448624 -20.135511 95.490593 -415.15674 0 Loop time of 0.0203309 on 1 procs for 3 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156728646 -415.15674363 -415.15674363 Force two-norm initial, final = 0.442317 0.185099 Force max component initial, final = 0.301126 0.115227 Final line search alpha, max atom move = 3.31058e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015841 | 0.015841 | 0.015841 | 0.0 | 77.92 Neigh | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 11.89 Comm | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001424 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28526 -415.12201 -415.12201 225.20907 268.40295 45.361522 361.86274 -415.12201 0 28540 -415.12688 -415.12688 16.015138 34.257343 -35.403586 49.191656 -415.12688 0 Loop time of 0.0349469 on 1 procs for 14 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122012172 -415.126880117 -415.126880117 Force two-norm initial, final = 0.587968 0.0963825 Force max component initial, final = 0.436693 0.0593712 Final line search alpha, max atom move = 1.20361e-06 7.14596e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027064 | 0.027064 | 0.027064 | 0.0 | 77.44 Neigh | 0.0041037 | 0.0041037 | 0.0041037 | 0.0 | 11.74 Comm | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002645 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28540 -415.08635 -415.08635 153.82245 113.35887 24.711666 323.3968 -415.08635 0 28543 -415.08639 -415.08639 49.388238 61.607848 93.083357 -6.5264918 -415.08639 0 Loop time of 0.0230529 on 1 procs for 3 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086350111 -415.086387803 -415.086387803 Force two-norm initial, final = 0.440234 0.197797 Force max component initial, final = 0.390396 0.112416 Final line search alpha, max atom move = 2.39488e-07 2.69221e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017388 | 0.017388 | 0.017388 | 0.0 | 75.43 Neigh | 0.0032191 | 0.0032191 | 0.0032191 | 0.0 | 13.96 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001692 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28543 -415.03676 -415.03676 145.99332 25.672129 143.74131 268.56652 -415.03676 0 28552 -415.04273 -415.04273 74.040582 87.583896 71.952585 62.585264 -415.04273 0 Loop time of 0.0294149 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.0367573 -415.042732441 -415.042732441 Force two-norm initial, final = 0.451339 0.187106 Force max component initial, final = 0.324256 0.105788 Final line search alpha, max atom move = 3.11409e-07 3.29434e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020703 | 0.020703 | 0.020703 | 0.0 | 70.38 Neigh | 0.0054841 | 0.0054841 | 0.0054841 | 0.0 | 18.64 Comm | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002164 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28552 -414.99021 -414.99021 145.03746 -27.471267 124.45647 338.12717 -414.99021 0 28583 -414.99856 -414.99856 35.102548 49.267768 23.392657 32.64722 -414.99856 0 Loop time of 0.067724 on 1 procs for 31 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.990210769 -414.998559284 -414.998559284 Force two-norm initial, final = 0.468 0.0937288 Force max component initial, final = 0.408312 0.0595331 Final line search alpha, max atom move = 1.04413e-06 6.21602e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041556 | 0.041556 | 0.041556 | 0.0 | 61.36 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 28.03 Comm | 0.0026453 | 0.0026453 | 0.0026453 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.004487 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 41 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28583 -414.94643 -414.94643 126.87694 -60.267614 83.379921 357.51851 -414.94643 0 28586 -414.94652 -414.94652 104.61105 92.412723 100.40971 121.01072 -414.94652 0 Loop time of 0.0262198 on 1 procs for 3 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.946426745 -414.946521294 -414.946521294 Force two-norm initial, final = 0.476733 0.270638 Force max component initial, final = 0.431856 0.146118 Final line search alpha, max atom move = 1.49508e-07 2.18458e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02082 | 0.02082 | 0.02082 | 0.0 | 79.41 Neigh | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 8.39 Comm | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002351 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28586 -414.89367 -414.89367 238.10182 57.418818 163.99057 492.89607 -414.89367 0 28600 -414.90343 -414.90343 -24.744383 -57.283908 -66.781639 49.832398 -414.90343 0 28627 -414.90668 -414.90668 -1.7100412 8.5787689 -17.434558 3.7256653 -414.90668 0 Loop time of 0.0724831 on 1 procs for 41 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.89367136 -414.906679804 -414.906679804 Force two-norm initial, final = 0.694498 0.0524786 Force max component initial, final = 0.595415 0.0210734 Final line search alpha, max atom move = 3.69734e-06 7.79155e-08 Iterations, force evaluations = 41 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049442 | 0.049442 | 0.049442 | 0.0 | 68.21 Neigh | 0.015314 | 0.015314 | 0.015314 | 0.0 | 21.13 Comm | 0.0026653 | 0.0026653 | 0.0026653 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.09 Other | | 0.004977 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28627 -414.86918 -414.86918 201.88508 125.3158 51.800251 428.53918 -414.86918 0 28648 -414.87426 -414.87426 31.904719 31.690225 27.899072 36.124859 -414.87426 0 Loop time of 0.0482371 on 1 procs for 21 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869183744 -414.874259758 -414.874259758 Force two-norm initial, final = 0.561719 0.101896 Force max component initial, final = 0.518025 0.0436591 Final line search alpha, max atom move = 7.55893e-07 3.30016e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03073 | 0.03073 | 0.03073 | 0.0 | 63.71 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 25.75 Comm | 0.001848 | 0.001848 | 0.001848 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003197 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28648 -414.85092 -414.85092 252.92419 209.60558 95.367224 453.79976 -414.85092 0 28657 -414.85466 -414.85466 83.342607 85.735414 93.161573 71.130833 -414.85466 0 Loop time of 0.033792 on 1 procs for 9 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.85092447 -414.854658969 -414.854658969 Force two-norm initial, final = 0.629104 0.212126 Force max component initial, final = 0.548828 0.112754 Final line search alpha, max atom move = 2.19932e-07 2.47981e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022655 | 0.022655 | 0.022655 | 0.0 | 67.04 Neigh | 0.0069981 | 0.0069981 | 0.0069981 | 0.0 | 20.71 Comm | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002941 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28657 -414.84467 -414.84467 276.10708 251.56708 150.16276 426.59141 -414.84467 0 28659 -414.8447 -414.8447 -71.900358 -102.94532 -169.41225 56.656498 -414.8447 0 Loop time of 0.022814 on 1 procs for 2 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.844672019 -414.844697576 -414.844697576 Force two-norm initial, final = 0.637319 0.276553 Force max component initial, final = 0.516188 0.205071 Final line search alpha, max atom move = 9.6138e-08 1.97151e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018722 | 0.018722 | 0.018722 | 0.0 | 82.06 Neigh | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 6.41 Comm | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.001937 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28659 -414.84018 -414.84018 89.798084 41.285174 -123.12771 351.23679 -414.84018 0 28700 -414.8573 -414.8573 50.560975 -109.90073 85.60448 175.97918 -414.8573 0 28711 -414.85809 -414.85809 -47.894637 -49.978545 -57.504815 -36.200549 -414.85809 0 Loop time of 0.087496 on 1 procs for 52 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.840182859 -414.858094486 -414.858094486 Force two-norm initial, final = 0.48604 0.117043 Force max component initial, final = 0.425203 0.0696725 Final line search alpha, max atom move = 8.88712e-07 6.19188e-08 Iterations, force evaluations = 52 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056669 | 0.056669 | 0.056669 | 0.0 | 64.77 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 24.84 Comm | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.08 Other | | 0.005808 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28711 -414.86152 -414.86152 41.947739 34.636759 -36.175218 127.38168 -414.86152 0 28751 -414.86542 -414.86542 7.5778228 0.81058966 -0.34285195 22.265731 -414.86542 0 Loop time of 0.0768759 on 1 procs for 40 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86152449 -414.865422556 -414.865422556 Force two-norm initial, final = 0.182972 0.051611 Force max component initial, final = 0.154286 0.0269674 Final line search alpha, max atom move = 3.42801e-06 9.24445e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048898 | 0.048898 | 0.048898 | 0.0 | 63.61 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 25.77 Comm | 0.0028954 | 0.0028954 | 0.0028954 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005209 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28751 -414.86841 -414.86841 53.298667 48.810598 7.9179364 103.16747 -414.86841 0 28752 -414.86841 -414.86841 53.298667 48.810598 7.9179364 103.16747 -414.86841 0 Loop time of 0.015363 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868408946 -414.868408946 -414.868408946 Force two-norm initial, final = 0.149021 0.149021 Force max component initial, final = 0.124966 0.124966 Final line search alpha, max atom move = 3.05259e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013024 | 0.013024 | 0.013024 | 0.0 | 84.78 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.63 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.001171 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28752 -414.86885 -414.86885 56.190719 57.525786 4.7488636 106.29751 -414.86885 0 28753 -414.86885 -414.86885 56.190719 57.525786 4.7488636 106.29751 -414.86885 0 Loop time of 0.016813 on 1 procs for 1 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868847489 -414.868847489 -414.868847489 Force two-norm initial, final = 0.156798 0.156798 Force max component initial, final = 0.128757 0.128757 Final line search alpha, max atom move = 2.9627e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014179 | 0.014179 | 0.014179 | 0.0 | 84.33 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 4.11 Comm | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001438 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28753 -414.86655 -414.86655 16.333078 25.923641 -9.6983916 32.773985 -414.86655 0 28755 -414.86655 -414.86655 7.7988071 15.798496 -15.056151 22.654076 -414.86655 0 Loop time of 0.018455 on 1 procs for 2 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866546183 -414.866547023 -414.866547023 Force two-norm initial, final = 0.0691589 0.0594318 Force max component initial, final = 0.0396989 0.0274408 Final line search alpha, max atom move = 2.78031e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014637 | 0.014637 | 0.014637 | 0.0 | 79.31 Neigh | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 9.69 Comm | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001427 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28755 -414.86253 -414.86253 -70.051353 -49.592482 -40.914773 -119.64681 -414.86253 0 28764 -414.86295 -414.86295 9.2301013 -0.16909657 -0.69438948 28.55379 -414.86295 0 Loop time of 0.0310941 on 1 procs for 9 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.862528487 -414.862946744 -414.862946744 Force two-norm initial, final = 0.171377 0.0581565 Force max component initial, final = 0.144929 0.0345886 Final line search alpha, max atom move = 1.81337e-06 6.27219e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02105 | 0.02105 | 0.02105 | 0.0 | 67.70 Neigh | 0.006861 | 0.006861 | 0.006861 | 0.0 | 22.07 Comm | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002028 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28764 -414.85966 -414.85966 -106.14785 -97.587662 -40.456731 -180.39917 -414.85966 0 28788 -414.86098 -414.86098 31.831091 10.672157 8.0801593 76.740956 -414.86098 0 Loop time of 0.055301 on 1 procs for 24 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859663245 -414.860979062 -414.860979062 Force two-norm initial, final = 0.263155 0.103688 Force max component initial, final = 0.218488 0.0929511 Final line search alpha, max atom move = 7.36097e-07 6.8421e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03315 | 0.03315 | 0.03315 | 0.0 | 59.94 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 29.65 Comm | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003489 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28788 -414.86174 -414.86174 -122.22816 -121.13467 -46.251236 -199.29857 -414.86174 0 28796 -414.86282 -414.86282 81.263056 82.593647 41.588566 119.60696 -414.86282 0 Loop time of 0.033329 on 1 procs for 8 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861743748 -414.862818095 -414.862818095 Force two-norm initial, final = 0.304068 0.191002 Force max component initial, final = 0.241311 0.144819 Final line search alpha, max atom move = 2.63411e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023117 | 0.023117 | 0.023117 | 0.0 | 69.36 Neigh | 0.006458 | 0.006458 | 0.006458 | 0.0 | 19.38 Comm | 0.001224 | 0.001224 | 0.001224 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002505 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28796 -414.87062 -414.87062 -107.31246 -81.711678 -25.108897 -215.1168 -414.87062 0 28800 -414.87128 -414.87128 -538.61786 -625.13576 -815.42372 -175.29411 -414.87128 0 28824 -414.8748 -414.8748 25.691996 33.173648 7.1433079 36.759032 -414.8748 0 Loop time of 0.0610871 on 1 procs for 28 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870620772 -414.874802502 -414.874802502 Force two-norm initial, final = 0.30568 0.0785837 Force max component initial, final = 0.26037 0.0444942 Final line search alpha, max atom move = 1.87649e-06 8.3493e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038144 | 0.038144 | 0.038144 | 0.0 | 62.44 Neigh | 0.016523 | 0.016523 | 0.016523 | 0.0 | 27.05 Comm | 0.0023737 | 0.0023737 | 0.0023737 | 0.0 | 3.89 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.12 Other | | 0.003961 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28824 -414.89421 -414.89421 -181.69853 -131.04423 -69.548495 -344.50286 -414.89421 0 28831 -414.89659 -414.89659 158.27804 183.62646 100.76054 190.44714 -414.89659 0 Loop time of 0.0343542 on 1 procs for 7 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.894207925 -414.896585775 -414.896585775 Force two-norm initial, final = 0.473394 0.351347 Force max component initial, final = 0.416798 0.230416 Final line search alpha, max atom move = 6.60767e-08 1.52251e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024699 | 0.024699 | 0.024699 | 0.0 | 71.90 Neigh | 0.0058153 | 0.0058153 | 0.0058153 | 0.0 | 16.93 Comm | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002628 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28831 -414.92467 -414.92467 -24.242413 88.595425 21.401151 -182.72382 -414.92467 0 28867 -414.93361 -414.93361 46.982109 -1.4719102 77.445355 64.97288 -414.93361 0 Loop time of 0.0786691 on 1 procs for 36 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.924671441 -414.933614341 -414.933614341 Force two-norm initial, final = 0.296561 0.136842 Force max component initial, final = 0.22094 0.0936051 Final line search alpha, max atom move = 4.04706e-07 3.78825e-08 Iterations, force evaluations = 36 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049935 | 0.049935 | 0.049935 | 0.0 | 63.48 Neigh | 0.020346 | 0.020346 | 0.020346 | 0.0 | 25.86 Comm | 0.0030093 | 0.0030093 | 0.0030093 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.10 Other | | 0.005302 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28867 -414.9698 -414.9698 -86.50919 21.049601 -1.4631514 -279.11402 -414.9698 0 28877 -414.97341 -414.97341 36.498671 -13.933648 23.732363 99.697297 -414.97341 0 Loop time of 0.03933 on 1 procs for 10 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.969797441 -414.973412196 -414.973412196 Force two-norm initial, final = 0.37595 0.152047 Force max component initial, final = 0.337345 0.120533 Final line search alpha, max atom move = 3.16485e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026466 | 0.026466 | 0.026466 | 0.0 | 67.29 Neigh | 0.0084579 | 0.0084579 | 0.0084579 | 0.0 | 21.50 Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002956 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28877 -415.01011 -415.01011 -74.685359 48.475812 -54.110635 -218.42126 -415.01011 0 28887 -415.01436 -415.01436 60.834941 46.100897 55.732385 80.67154 -415.01436 0 Loop time of 0.0287929 on 1 procs for 10 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.010106581 -415.014363819 -415.014363819 Force two-norm initial, final = 0.308353 0.154535 Force max component initial, final = 0.263906 0.0974899 Final line search alpha, max atom move = 2.51903e-07 2.4558e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020186 | 0.020186 | 0.020186 | 0.0 | 70.11 Neigh | 0.0055552 | 0.0055552 | 0.0055552 | 0.0 | 19.29 Comm | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28887 -415.04756 -415.04756 -68.004176 54.395019 -22.447101 -235.96045 -415.04756 0 28900 -415.05448 -415.05448 -346.64886 -234.94588 -301.34302 -503.65769 -415.05448 0 28946 -415.06339 -415.06339 -51.153307 -48.32448 -53.388542 -51.7469 -415.06339 0 Loop time of 0.098979 on 1 procs for 59 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.0475578 -415.063387687 -415.063387687 Force two-norm initial, final = 0.326836 0.13072 Force max component initial, final = 0.285005 0.064444 Final line search alpha, max atom move = 6.53428e-07 4.21095e-08 Iterations, force evaluations = 59 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063568 | 0.063568 | 0.063568 | 0.0 | 64.22 Neigh | 0.024809 | 0.024809 | 0.024809 | 0.0 | 25.06 Comm | 0.0037472 | 0.0037472 | 0.0037472 | 0.0 | 3.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.07 Other | | 0.006761 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 53 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28946 -415.09708 -415.09708 -226.55839 -144.58157 -122.97619 -412.11742 -415.09708 0 28965 -415.10055 -415.10055 35.198799 40.594794 37.526942 27.474662 -415.10055 0 Loop time of 0.0442312 on 1 procs for 19 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.097083475 -415.100549492 -415.100549492 Force two-norm initial, final = 0.569375 0.096418 Force max component initial, final = 0.49753 0.0489787 Final line search alpha, max atom move = 1.24386e-06 6.09226e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027793 | 0.027793 | 0.027793 | 0.0 | 62.84 Neigh | 0.011817 | 0.011817 | 0.011817 | 0.0 | 26.72 Comm | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002913 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28965 -415.12879 -415.12879 -183.21169 -171.02966 -34.987203 -343.61819 -415.12879 0 28987 -415.13415 -415.13415 46.012844 48.125765 -21.499941 111.41271 -415.13415 0 Loop time of 0.047178 on 1 procs for 22 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128785587 -415.134154697 -415.134154697 Force two-norm initial, final = 0.483287 0.163733 Force max component initial, final = 0.414634 0.134488 Final line search alpha, max atom move = 2.70904e-07 3.64333e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031228 | 0.031228 | 0.031228 | 0.0 | 66.19 Neigh | 0.011164 | 0.011164 | 0.011164 | 0.0 | 23.66 Comm | 0.001755 | 0.001755 | 0.001755 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.00299 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28987 -415.15749 -415.15749 -198.90265 -246.15301 -91.035557 -259.51939 -415.15749 0 29000 -415.16112 -415.16112 -229.67142 -237.22469 -177.56459 -274.22497 -415.16112 0 29012 -415.16227 -415.16227 11.318015 25.001541 1.1516628 7.8008399 -415.16227 0 Loop time of 0.0564139 on 1 procs for 25 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.157491475 -415.162271575 -415.162271575 Force two-norm initial, final = 0.464528 0.0990624 Force max component initial, final = 0.312999 0.0301444 Final line search alpha, max atom move = 1.26548e-06 3.8147e-08 Iterations, force evaluations = 25 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040502 | 0.040502 | 0.040502 | 0.0 | 71.79 Neigh | 0.0096638 | 0.0096638 | 0.0096638 | 0.0 | 17.13 Comm | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.10 Other | | 0.004235 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29012 -415.17873 -415.17873 -213.01441 -277.19164 -51.830789 -310.02082 -415.17873 0 29040 -415.18754 -415.18754 42.375612 32.635499 80.310067 14.181268 -415.18754 0 Loop time of 0.065079 on 1 procs for 28 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.178730679 -415.18754015 -415.18754015 Force two-norm initial, final = 0.521608 0.163002 Force max component initial, final = 0.373754 0.0967423 Final line search alpha, max atom move = 3.94315e-07 3.8147e-08 Iterations, force evaluations = 28 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050212 | 0.050212 | 0.050212 | 0.0 | 77.16 Neigh | 0.0069046 | 0.0069046 | 0.0069046 | 0.0 | 10.61 Comm | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.005788 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29040 -415.19728 -415.19728 -106.1707 -188.82974 68.884802 -198.56718 -415.19728 0 29083 -415.2028 -415.2028 36.077492 38.419584 36.926051 32.886841 -415.2028 0 Loop time of 0.073102 on 1 procs for 43 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197282376 -415.20280351 -415.20280351 Force two-norm initial, final = 0.361475 0.0902184 Force max component initial, final = 0.239246 0.0462858 Final line search alpha, max atom move = 1.21512e-06 5.62427e-08 Iterations, force evaluations = 43 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047682 | 0.047682 | 0.047682 | 0.0 | 65.23 Neigh | 0.017227 | 0.017227 | 0.017227 | 0.0 | 23.57 Comm | 0.0027883 | 0.0027883 | 0.0027883 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005346 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29083 -415.2003 -415.2003 10.016185 -28.172487 59.994984 -1.7739418 -415.2003 0 29094 -415.20184 -415.20184 105.47665 105.55819 106.43083 104.44094 -415.20184 0 Loop time of 0.032059 on 1 procs for 11 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.2002958 -415.201836913 -415.201836913 Force two-norm initial, final = 0.0945392 0.269713 Force max component initial, final = 0.0722667 0.128169 Final line search alpha, max atom move = 9.65593e-08 1.23759e-08 Iterations, force evaluations = 11 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027533 | 0.027533 | 0.027533 | 0.0 | 85.88 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 2.14 Comm | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.12 Other | | 0.002882 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29094 -415.18878 -415.18878 206.60784 206.17144 164.39672 249.25536 -415.18878 0 29095 -415.18878 -415.18878 206.60784 206.17144 164.39672 249.25536 -415.18878 0 Loop time of 0.0235629 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188782097 -415.188782097 -415.188782097 Force two-norm initial, final = 0.466426 0.466426 Force max component initial, final = 0.300189 0.300189 Final line search alpha, max atom move = 3.17691e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019596 | 0.019596 | 0.019596 | 0.0 | 83.16 Neigh | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 4.41 Comm | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002146 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29095 -415.16887 -415.16887 397.08529 408.58685 250.75939 531.90963 -415.16887 0 29100 -415.17147 -415.17147 266.19524 277.01893 -39.531372 561.09816 -415.17147 0 29109 -415.17236 -415.17236 41.058031 48.738295 39.845856 34.589942 -415.17236 0 Loop time of 0.036628 on 1 procs for 14 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.168873319 -415.172363017 -415.172363017 Force two-norm initial, final = 0.885539 0.105546 Force max component initial, final = 0.640602 0.0587159 Final line search alpha, max atom move = 5.58782e-07 3.28094e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026422 | 0.026422 | 0.026422 | 0.0 | 72.14 Neigh | 0.0061321 | 0.0061321 | 0.0061321 | 0.0 | 16.74 Comm | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002739 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29109 -415.15153 -415.15153 258.06241 249.74176 140.79365 383.65183 -415.15153 0 29117 -415.15322 -415.15322 47.332395 17.523682 96.632386 27.841118 -415.15322 0 Loop time of 0.034096 on 1 procs for 8 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151528568 -415.15321861 -415.15321861 Force two-norm initial, final = 0.589974 0.150364 Force max component initial, final = 0.462287 0.116509 Final line search alpha, max atom move = 3.03769e-07 3.53919e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02552 | 0.02552 | 0.02552 | 0.0 | 74.85 Neigh | 0.004673 | 0.004673 | 0.004673 | 0.0 | 13.71 Comm | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.00276 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29117 -415.16995 -415.16995 -75.643284 -2.7906087 -58.229028 -165.91022 -415.16995 0 29119 -415.17001 -415.17001 61.735797 104.27931 72.794628 8.1334532 -415.17001 0 Loop time of 0.024363 on 1 procs for 2 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169951557 -415.17001183 -415.17001183 Force two-norm initial, final = 0.24134 0.191917 Force max component initial, final = 0.199985 0.125673 Final line search alpha, max atom move = 3.08086e-07 3.8718e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019421 | 0.019421 | 0.019421 | 0.0 | 79.71 Neigh | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 8.76 Comm | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002045 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29119 -415.15203 -415.15203 281.71812 248.25674 205.60581 391.29182 -415.15203 0 29121 -415.15205 -415.15205 74.749332 43.947471 10.15918 170.14135 -415.15205 0 Loop time of 0.0250571 on 1 procs for 2 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.152034519 -415.152050075 -415.152050075 Force two-norm initial, final = 0.618497 0.232919 Force max component initial, final = 0.471566 0.205077 Final line search alpha, max atom move = 1.86013e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019981 | 0.019981 | 0.019981 | 0.0 | 79.74 Neigh | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 8.43 Comm | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002172 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29121 -415.13491 -415.13491 259.04344 98.720638 135.33027 543.07942 -415.13491 0 29122 -415.13491 -415.13491 259.04344 98.720638 135.33027 543.07942 -415.13491 0 Loop time of 0.022696 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134911603 -415.134911603 -415.134911603 Force two-norm initial, final = 0.698335 0.698335 Force max component initial, final = 0.654677 0.654677 Final line search alpha, max atom move = 1.45671e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019307 | 0.019307 | 0.019307 | 0.0 | 85.07 Neigh | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 3.16 Comm | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001973 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29122 -415.12038 -415.12038 412.37043 104.73542 238.22774 894.14812 -415.12038 0 29127 -415.12108 -415.12108 77.384045 107.39468 90.497138 34.260322 -415.12108 0 Loop time of 0.0280101 on 1 procs for 5 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120384794 -415.121076953 -415.121076953 Force two-norm initial, final = 1.13799 0.254794 Force max component initial, final = 1.07789 0.129588 Final line search alpha, max atom move = 1.05762e-07 1.37056e-08 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020003 | 0.020003 | 0.020003 | 0.0 | 71.41 Neigh | 0.0049279 | 0.0049279 | 0.0049279 | 0.0 | 17.59 Comm | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002017 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29127 -415.11107 -415.11107 206.0511 105.7785 163.4769 348.8979 -415.11107 0 29128 -415.11107 -415.11107 206.0511 105.7785 163.4769 348.8979 -415.11107 0 Loop time of 0.0160489 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.111068775 -415.111068775 -415.111068775 Force two-norm initial, final = 0.534589 0.534589 Force max component initial, final = 0.420798 0.420798 Final line search alpha, max atom move = 2.26635e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013681 | 0.013681 | 0.013681 | 0.0 | 85.25 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.49 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001186 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29128 -415.10603 -415.10603 313.63713 118.08804 200.57621 622.24712 -415.10603 0 29131 -415.1061 -415.1061 210.39164 30.530769 105.08833 495.55583 -415.1061 0 Loop time of 0.020189 on 1 procs for 3 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106030834 -415.106103764 -415.106103764 Force two-norm initial, final = 0.844869 0.668183 Force max component initial, final = 0.750479 0.597707 Final line search alpha, max atom move = 1.59556e-08 9.53674e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016057 | 0.016057 | 0.016057 | 0.0 | 79.53 Neigh | 0.00207 | 0.00207 | 0.00207 | 0.0 | 10.25 Comm | 0.000633 | 0.000633 | 0.000633 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001409 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29131 -415.10647 -415.10647 294.46122 63.964886 104.43635 714.98241 -415.10647 0 29174 -415.13187 -415.13187 5.7134889 -1.9185095 7.5145939 11.544382 -415.13187 0 Loop time of 0.076005 on 1 procs for 43 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.106474923 -415.13186835 -415.13186835 Force two-norm initial, final = 0.92282 0.0300239 Force max component initial, final = 0.862447 0.0139204 Final line search alpha, max atom move = 7.18143e-06 9.99686e-08 Iterations, force evaluations = 43 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049809 | 0.049809 | 0.049809 | 0.0 | 65.53 Neigh | 0.018016 | 0.018016 | 0.018016 | 0.0 | 23.70 Comm | 0.0028112 | 0.0028112 | 0.0028112 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005306 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29174 -415.13949 -415.13949 26.607562 31.6362 -30.253715 78.440202 -415.13949 0 29175 -415.13949 -415.13949 26.607562 31.6362 -30.253715 78.440202 -415.13949 0 Loop time of 0.0135231 on 1 procs for 1 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139493106 -415.139493106 -415.139493106 Force two-norm initial, final = 0.111343 0.111343 Force max component initial, final = 0.0946745 0.0946745 Final line search alpha, max atom move = 8.05855e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011384 | 0.011384 | 0.011384 | 0.0 | 84.19 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 5.63 Comm | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.13 Other | | 0.0009685 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29175 -415.1498 -415.1498 10.801857 45.848767 -97.179237 83.736041 -415.1498 0 29176 -415.1498 -415.1498 10.801857 45.848767 -97.179237 83.736041 -415.1498 0 Loop time of 0.0184329 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149795121 -415.149795121 -415.149795121 Force two-norm initial, final = 0.168445 0.168445 Force max component initial, final = 0.117292 0.117292 Final line search alpha, max atom move = 3.25231e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015332 | 0.015332 | 0.015332 | 0.0 | 83.18 Neigh | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 5.63 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001484 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29176 -415.16132 -415.16132 -52.965715 3.0765144 -184.66011 22.686453 -415.16132 0 29178 -415.16134 -415.16134 66.901519 95.363396 4.7356935 100.60547 -415.16134 0 Loop time of 0.0150578 on 1 procs for 2 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161316724 -415.161342455 -415.161342455 Force two-norm initial, final = 0.235061 0.18109 Force max component initial, final = 0.222878 0.121405 Final line search alpha, max atom move = 2.84569e-07 3.45482e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012759 | 0.012759 | 0.012759 | 0.0 | 84.73 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 4.97 Comm | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001099 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29178 -415.17238 -415.17238 -52.611454 -41.547362 -88.182314 -28.104686 -415.17238 0 29188 -415.17368 -415.17368 21.497638 54.784869 -19.139528 28.847573 -415.17368 0 Loop time of 0.0251579 on 1 procs for 10 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.172379146 -415.173681548 -415.173681548 Force two-norm initial, final = 0.173334 0.0886053 Force max component initial, final = 0.106416 0.0661137 Final line search alpha, max atom move = 1.15398e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019145 | 0.019145 | 0.019145 | 0.0 | 76.10 Neigh | 0.0034058 | 0.0034058 | 0.0034058 | 0.0 | 13.54 Comm | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.001739 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29188 -415.18435 -415.18435 -143.0375 -177.74813 -105.67598 -145.68839 -415.18435 0 29196 -415.18524 -415.18524 4.0776936 2.7085524 4.4359759 5.0885524 -415.18524 0 Loop time of 0.0253661 on 1 procs for 8 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.184354663 -415.185236852 -415.185236852 Force two-norm initial, final = 0.3149 0.0355229 Force max component initial, final = 0.214477 0.00724854 Final line search alpha, max atom move = 7.62939e-06 5.5302e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021903 | 0.021903 | 0.021903 | 0.0 | 86.35 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 2.87 Comm | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001987 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29196 -415.19488 -415.19488 -164.21615 -265.56331 -58.721017 -168.36411 -415.19488 0 29200 -415.195 -415.195 -347.2212 -266.27016 -413.18222 -362.21121 -415.195 0 29205 -415.19545 -415.19545 7.1839894 -11.578676 17.430482 15.700162 -415.19545 0 Loop time of 0.03005 on 1 procs for 9 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19488373 -415.195445061 -415.195445061 Force two-norm initial, final = 0.390759 0.0484481 Force max component initial, final = 0.320371 0.0210209 Final line search alpha, max atom move = 3.0705e-06 6.45446e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023658 | 0.023658 | 0.023658 | 0.0 | 78.73 Neigh | 0.0030189 | 0.0030189 | 0.0030189 | 0.0 | 10.05 Comm | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.07 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002404 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29205 -415.2025 -415.2025 -96.949213 -190.72912 -5.9289719 -94.189541 -415.2025 0 29208 -415.20256 -415.20256 20.39736 -27.339572 68.046781 20.484872 -415.20256 0 Loop time of 0.0231769 on 1 procs for 3 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.202501892 -415.202564555 -415.202564555 Force two-norm initial, final = 0.26125 0.103925 Force max component initial, final = 0.230038 0.0820555 Final line search alpha, max atom move = 9.29785e-07 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020332 | 0.020332 | 0.020332 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.002167 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29208 -415.20403 -415.20403 35.400669 -17.249747 96.377201 27.074554 -415.20403 0 29209 -415.20403 -415.20403 35.400669 -17.249747 96.377201 27.074554 -415.20403 0 Loop time of 0.0178711 on 1 procs for 1 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.204027404 -415.204027404 -415.204027404 Force two-norm initial, final = 0.131168 0.131168 Force max component initial, final = 0.116222 0.116222 Final line search alpha, max atom move = 6.56449e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015868 | 0.015868 | 0.015868 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000458 | 0.000458 | 0.000458 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001529 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29209 -415.1971 -415.1971 170.93726 181.70944 171.79494 159.30738 -415.1971 0 29210 -415.1971 -415.1971 170.93726 181.70944 171.79494 159.30738 -415.1971 0 Loop time of 0.019136 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197104532 -415.197104532 -415.197104532 Force two-norm initial, final = 0.359979 0.359979 Force max component initial, final = 0.219125 0.219125 Final line search alpha, max atom move = 8.70438e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015951 | 0.015951 | 0.015951 | 0.0 | 83.36 Neigh | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 5.52 Comm | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001497 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29210 -415.17955 -415.17955 379.6554 477.75647 274.19478 387.01495 -415.17955 0 29212 -415.17958 -415.17958 -31.953024 37.909731 -112.80094 -20.967863 -415.17958 0 Loop time of 0.0230389 on 1 procs for 2 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179550039 -415.179582208 -415.179582208 Force two-norm initial, final = 0.82005 0.185944 Force max component initial, final = 0.576131 0.136085 Final line search alpha, max atom move = 3.44652e-07 4.6902e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019623 | 0.019623 | 0.019623 | 0.0 | 85.17 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.07 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002031 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29212 -415.15063 -415.15063 189.82964 317.62724 -6.6649646 258.52665 -415.15063 0 29213 -415.15063 -415.15063 189.82964 317.62724 -6.6649646 258.52665 -415.15063 0 Loop time of 0.020411 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150634574 -415.150634574 -415.150634574 Force two-norm initial, final = 0.543156 0.543156 Force max component initial, final = 0.383242 0.383242 Final line search alpha, max atom move = 2.48844e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017026 | 0.017026 | 0.017026 | 0.0 | 83.42 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 5.27 Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001654 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29213 -415.1103 -415.1103 383.71998 504.87439 87.141365 559.14419 -415.1103 0 29215 -415.11032 -415.11032 353.52492 472.35377 62.249687 525.97129 -415.11032 0 Loop time of 0.02456 on 1 procs for 2 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.110304716 -415.110324321 -415.110324321 Force two-norm initial, final = 0.979665 0.924996 Force max component initial, final = 0.674651 0.634639 Final line search alpha, max atom move = 7.51352e-09 4.76837e-09 Iterations, force evaluations = 2 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01972 | 0.01972 | 0.01972 | 0.0 | 80.29 Neigh | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 8.75 Comm | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001936 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29215 -415.05939 -415.05939 503.34238 537.6391 140.54591 831.84214 -415.05939 0 29239 -415.0821 -415.0821 17.970334 -20.464802 36.297326 38.078479 -415.0821 0 Loop time of 0.048449 on 1 procs for 24 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.059386333 -415.082102348 -415.082102348 Force two-norm initial, final = 1.30007 0.0882139 Force max component initial, final = 1.00372 0.0459541 Final line search alpha, max atom move = 1.47877e-06 6.79556e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032675 | 0.032675 | 0.032675 | 0.0 | 67.44 Neigh | 0.010709 | 0.010709 | 0.010709 | 0.0 | 22.10 Comm | 0.001724 | 0.001724 | 0.001724 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003303 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29239 -415.03366 -415.03366 130.67776 -64.261843 118.00709 338.28803 -415.03366 0 29249 -415.0359 -415.0359 16.042248 -36.294117 18.154975 66.265885 -415.0359 0 Loop time of 0.035068 on 1 procs for 10 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.033661258 -415.035896414 -415.035896414 Force two-norm initial, final = 0.466562 0.129316 Force max component initial, final = 0.408495 0.0800091 Final line search alpha, max atom move = 4.76783e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024997 | 0.024997 | 0.024997 | 0.0 | 71.28 Neigh | 0.0060992 | 0.0060992 | 0.0060992 | 0.0 | 17.39 Comm | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.00265 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29249 -414.98361 -414.98361 102.48031 -153.56277 94.902881 366.10082 -414.98361 0 29285 -414.9891 -414.9891 6.0031359 -13.33319 -6.5530963 37.895695 -414.9891 0 Loop time of 0.071847 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.983607557 -414.989102579 -414.989102579 Force two-norm initial, final = 0.510093 0.0644913 Force max component initial, final = 0.442182 0.045757 Final line search alpha, max atom move = 1.66737e-06 7.62939e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041173 | 0.041173 | 0.041173 | 0.0 | 57.31 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 32.55 Comm | 0.0029163 | 0.0029163 | 0.0029163 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.06 Other | | 0.004326 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 52 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29285 -414.93665 -414.93665 108.27057 -121.32014 67.922771 378.20909 -414.93665 0 29300 -414.93968 -414.93968 71.522674 110.41939 34.787399 69.361231 -414.93968 0 29310 -414.93969 -414.93969 19.823358 41.520422 -3.1055774 21.05523 -414.93969 0 Loop time of 0.0612609 on 1 procs for 25 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.93664693 -414.939690798 -414.939690798 Force two-norm initial, final = 0.506703 0.0891971 Force max component initial, final = 0.456921 0.0501948 Final line search alpha, max atom move = 1.51996e-06 7.62939e-08 Iterations, force evaluations = 25 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048554 | 0.048554 | 0.048554 | 0.0 | 79.26 Neigh | 0.0055723 | 0.0055723 | 0.0055723 | 0.0 | 9.10 Comm | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 3.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.09 Other | | 0.005103 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29310 -414.8906 -414.8906 169.09248 27.910681 68.712805 410.65395 -414.8906 0 29348 -414.89997 -414.89997 31.800281 36.409794 27.768219 31.222831 -414.89997 0 Loop time of 0.076313 on 1 procs for 38 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.890601698 -414.899965633 -414.899965633 Force two-norm initial, final = 0.536336 0.0802825 Force max component initial, final = 0.496238 0.0440287 Final line search alpha, max atom move = 1.51141e-06 6.65454e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0477 | 0.0477 | 0.0477 | 0.0 | 62.51 Neigh | 0.020468 | 0.020468 | 0.020468 | 0.0 | 26.82 Comm | 0.0028822 | 0.0028822 | 0.0028822 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.13 Other | | 0.005165 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29348 -414.86534 -414.86534 243.704 162.59831 98.042738 470.47095 -414.86534 0 29380 -414.87112 -414.87112 47.87726 39.158326 45.692677 58.780778 -414.87112 0 Loop time of 0.0640562 on 1 procs for 32 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865335388 -414.871121088 -414.871121088 Force two-norm initial, final = 0.628541 0.116005 Force max component initial, final = 0.568815 0.0710534 Final line search alpha, max atom move = 6.94297e-07 4.93322e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03947 | 0.03947 | 0.03947 | 0.0 | 61.62 Neigh | 0.01797 | 0.01797 | 0.01797 | 0.0 | 28.05 Comm | 0.0024397 | 0.0024397 | 0.0024397 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.004127 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29380 -414.85076 -414.85076 270.96472 217.65835 111.7499 483.48589 -414.85076 0 29397 -414.85433 -414.85433 45.218633 56.452876 -20.170271 99.373296 -414.85433 0 Loop time of 0.0527539 on 1 procs for 17 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.850759644 -414.854329104 -414.854329104 Force two-norm initial, final = 0.672071 0.158898 Force max component initial, final = 0.584844 0.120199 Final line search alpha, max atom move = 3.17366e-07 3.8147e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033623 | 0.033623 | 0.033623 | 0.0 | 63.74 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 25.79 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003539 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29397 -414.8452 -414.8452 242.63267 225.22295 37.086003 465.58907 -414.8452 0 29400 -414.84543 -414.84543 113.78011 123.49505 140.3128 77.532479 -414.84543 0 29500 -414.86079 -414.86079 14.202028 8.7665168 -13.965167 47.804734 -414.86079 0 Loop time of 0.205266 on 1 procs for 103 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.845197267 -414.860789743 -414.860789743 Force two-norm initial, final = 0.646869 0.0695584 Force max component initial, final = 0.563457 0.0578476 Final line search alpha, max atom move = 1.37888e-06 7.9765e-08 Iterations, force evaluations = 103 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12318 | 0.12318 | 0.12318 | 0.0 | 60.01 Neigh | 0.060508 | 0.060508 | 0.060508 | 0.0 | 29.48 Comm | 0.00791 | 0.00791 | 0.00791 | 0.0 | 3.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.08 Other | | 0.01348 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 119 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29500 -414.86356 -414.86356 145.6935 124.50513 22.14684 290.42854 -414.86356 0 29504 -414.86358 -414.86358 41.089239 45.276613 57.246161 20.744943 -414.86358 0 Loop time of 0.0243859 on 1 procs for 4 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863556306 -414.863584132 -414.863584132 Force two-norm initial, final = 0.390389 0.116663 Force max component initial, final = 0.35168 0.0693449 Final line search alpha, max atom move = 4.66914e-07 3.23781e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018032 | 0.018032 | 0.018032 | 0.0 | 73.94 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 15.28 Comm | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001763 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29504 -414.8678 -414.8678 133.62202 132.79893 80.041572 188.02556 -414.8678 0 29505 -414.8678 -414.8678 133.62202 132.79893 80.041572 188.02556 -414.8678 0 Loop time of 0.0216892 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867799723 -414.867799723 -414.867799723 Force two-norm initial, final = 0.31686 0.31686 Force max component initial, final = 0.227718 0.227718 Final line search alpha, max atom move = 8.37593e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017999 | 0.017999 | 0.017999 | 0.0 | 82.99 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 4.97 Comm | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001939 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29505 -414.8708 -414.8708 182.53111 184.3021 89.365555 273.92568 -414.8708 0 29566 -414.87871 -414.87871 110.0657 80.388872 106.29547 143.51276 -414.87871 0 Loop time of 0.100174 on 1 procs for 61 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870799817 -414.878709495 -414.878709495 Force two-norm initial, final = 0.436831 0.239144 Force max component initial, final = 0.331752 0.17382 Final line search alpha, max atom move = 1.09731e-07 1.90735e-08 Iterations, force evaluations = 61 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060698 | 0.060698 | 0.060698 | 0.0 | 60.59 Neigh | 0.029194 | 0.029194 | 0.029194 | 0.0 | 29.14 Comm | 0.0040166 | 0.0040166 | 0.0040166 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.09 Other | | 0.006177 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 70 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29566 -414.87889 -414.87889 110.49898 85.358406 102.95803 143.18049 -414.87889 0 29567 -414.87889 -414.87889 110.49898 85.358406 102.95803 143.18049 -414.87889 0 Loop time of 0.0175152 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.878886382 -414.878886382 -414.878886382 Force two-norm initial, final = 0.23924 0.23924 Force max component initial, final = 0.173435 0.173435 Final line search alpha, max atom move = 1.09975e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014878 | 0.014878 | 0.014878 | 0.0 | 84.94 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 3.95 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001415 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29567 -414.87492 -414.87492 77.910368 59.166082 91.08928 83.475742 -414.87492 0 29568 -414.87492 -414.87492 77.910368 59.166082 91.08928 83.475742 -414.87492 0 Loop time of 0.0165441 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874920717 -414.874920717 -414.874920717 Force two-norm initial, final = 0.170255 0.170255 Force max component initial, final = 0.110337 0.110337 Final line search alpha, max atom move = 3.45732e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013613 | 0.013613 | 0.013613 | 0.0 | 82.28 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 6.47 Comm | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001345 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29568 -414.86826 -414.86826 13.157234 4.7016252 69.500407 -34.730331 -414.86826 0 29569 -414.86826 -414.86826 13.157234 4.7016252 69.500407 -34.730331 -414.86826 0 Loop time of 0.0191619 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86826497 -414.86826497 -414.86826497 Force two-norm initial, final = 0.113767 0.113767 Force max component initial, final = 0.0841862 0.0841862 Final line search alpha, max atom move = 9.06252e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016795 | 0.016795 | 0.016795 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001802 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29569 -414.86136 -414.86136 -84.729283 -77.35221 35.99336 -212.829 -414.86136 0 29586 -414.86362 -414.86362 65.467107 67.671457 126.1328 2.5970618 -414.86362 0 Loop time of 0.0458841 on 1 procs for 17 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861363448 -414.863623146 -414.863623146 Force two-norm initial, final = 0.298582 0.17956 Force max component initial, final = 0.257801 0.152732 Final line search alpha, max atom move = 2.49764e-07 3.8147e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033086 | 0.033086 | 0.033086 | 0.0 | 72.11 Neigh | 0.0076268 | 0.0076268 | 0.0076268 | 0.0 | 16.62 Comm | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003523 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29586 -414.86209 -414.86209 -86.205029 -62.663154 73.036349 -268.98828 -414.86209 0 29592 -414.86225 -414.86225 63.831088 66.289207 60.003954 65.200102 -414.86225 0 Loop time of 0.024339 on 1 procs for 6 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.8620876 -414.862254748 -414.862254748 Force two-norm initial, final = 0.353666 0.152573 Force max component initial, final = 0.325715 0.080253 Final line search alpha, max atom move = 4.75334e-07 3.8147e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018167 | 0.018167 | 0.018167 | 0.0 | 74.64 Neigh | 0.0035567 | 0.0035567 | 0.0035567 | 0.0 | 14.61 Comm | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.001757 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29592 -414.86622 -414.86622 -118.02601 -94.508446 -3.2976442 -256.27193 -414.86622 0 29600 -414.86983 -414.86983 73.74729 64.234257 103.20738 53.800233 -414.86983 0 29615 -414.87235 -414.87235 -21.76944 -68.946175 -19.794663 23.432517 -414.87235 0 Loop time of 0.048847 on 1 procs for 23 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.866220394 -414.872348386 -414.872348386 Force two-norm initial, final = 0.36678 0.10797 Force max component initial, final = 0.310246 0.0834341 Final line search alpha, max atom move = 8.94823e-07 7.46588e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035623 | 0.035623 | 0.035623 | 0.0 | 72.93 Neigh | 0.0081673 | 0.0081673 | 0.0081673 | 0.0 | 16.72 Comm | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 3.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003327 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29615 -414.8887 -414.8887 -229.12645 -236.04903 -95.512096 -355.81823 -414.8887 0 29632 -414.89375 -414.89375 33.450948 -12.961077 9.2219127 104.09201 -414.89375 0 Loop time of 0.0422561 on 1 procs for 17 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.88869769 -414.893745317 -414.893745317 Force two-norm initial, final = 0.549858 0.14523 Force max component initial, final = 0.430592 0.125975 Final line search alpha, max atom move = 3.05761e-07 3.85184e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030079 | 0.030079 | 0.030079 | 0.0 | 71.18 Neigh | 0.0075746 | 0.0075746 | 0.0075746 | 0.0 | 17.93 Comm | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003078 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3631 ave 3631 max 3631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 19 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29632 -414.92131 -414.92131 -151.51643 -104.19281 -73.780202 -276.57626 -414.92131 0 29660 -414.92822 -414.92822 36.923192 48.246253 -12.520365 75.04369 -414.92822 0 Loop time of 0.05564 on 1 procs for 28 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92131142 -414.9282157 -414.9282157 Force two-norm initial, final = 0.394433 0.128975 Force max component initial, final = 0.334504 0.0907742 Final line search alpha, max atom move = 4.19456e-07 3.80758e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037365 | 0.037365 | 0.037365 | 0.0 | 67.16 Neigh | 0.012312 | 0.012312 | 0.012312 | 0.0 | 22.13 Comm | 0.002028 | 0.002028 | 0.002028 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003884 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29660 -414.96317 -414.96317 -102.55246 71.04252 -101.91772 -276.78219 -414.96317 0 29680 -414.9682 -414.9682 33.443107 42.700506 32.997932 24.630884 -414.9682 0 Loop time of 0.0427878 on 1 procs for 20 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.963174119 -414.968204692 -414.968204692 Force two-norm initial, final = 0.391758 0.102109 Force max component initial, final = 0.334585 0.0515837 Final line search alpha, max atom move = 6.66722e-07 3.4392e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032645 | 0.032645 | 0.032645 | 0.0 | 76.30 Neigh | 0.0052731 | 0.0052731 | 0.0052731 | 0.0 | 12.32 Comm | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003417 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29680 -415.00384 -415.00384 -89.288905 102.01453 -63.339518 -306.54173 -415.00384 0 29700 -415.01151 -415.01151 -28.827052 3.1036255 -28.802789 -60.781994 -415.01151 0 29747 -415.01615 -415.01615 23.538529 56.390824 -32.01152 46.236284 -415.01615 0 Loop time of 0.110628 on 1 procs for 67 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.00384121 -415.016152117 -415.016152117 Force two-norm initial, final = 0.421178 0.112784 Force max component initial, final = 0.370423 0.0680673 Final line search alpha, max atom move = 5.27571e-07 3.59104e-08 Iterations, force evaluations = 67 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069382 | 0.069382 | 0.069382 | 0.0 | 62.72 Neigh | 0.029509 | 0.029509 | 0.029509 | 0.0 | 26.67 Comm | 0.004204 | 0.004204 | 0.004204 | 0.0 | 3.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.09 Other | | 0.007419 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29747 -415.0527 -415.0527 -124.49625 63.804194 -130.83596 -306.45699 -415.0527 0 29770 -415.05641 -415.05641 40.670379 44.810084 41.705605 35.49545 -415.05641 0 Loop time of 0.050575 on 1 procs for 23 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.052702605 -415.056413727 -415.056413727 Force two-norm initial, final = 0.428998 0.101249 Force max component initial, final = 0.37012 0.054077 Final line search alpha, max atom move = 1.10867e-06 5.99534e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033213 | 0.033213 | 0.033213 | 0.0 | 65.67 Neigh | 0.012094 | 0.012094 | 0.012094 | 0.0 | 23.91 Comm | 0.0018325 | 0.0018325 | 0.0018325 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003392 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29770 -415.08831 -415.08831 -151.96474 -58.646962 -63.046948 -334.2003 -415.08831 0 29800 -415.09605 -415.09605 57.718 -98.6403 -74.011999 345.8063 -415.09605 0 29809 -415.09678 -415.09678 156.07162 140.00418 138.80714 189.40355 -415.09678 0 Loop time of 0.0914509 on 1 procs for 39 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088305685 -415.096781906 -415.096781906 Force two-norm initial, final = 0.438661 0.335038 Force max component initial, final = 0.403474 0.228755 Final line search alpha, max atom move = 1.04246e-07 2.38468e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053116 | 0.053116 | 0.053116 | 0.0 | 58.08 Neigh | 0.028683 | 0.028683 | 0.028683 | 0.0 | 31.36 Comm | 0.0036843 | 0.0036843 | 0.0036843 | 0.0 | 4.03 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.07 Other | | 0.005882 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 58 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29809 -415.12579 -415.12579 -87.012442 -83.32302 32.39126 -210.10557 -415.12579 0 29828 -415.13087 -415.13087 43.934671 90.810674 56.432994 -15.439653 -415.13087 0 Loop time of 0.0490971 on 1 procs for 19 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125789304 -415.13087339 -415.13087339 Force two-norm initial, final = 0.317453 0.153981 Force max component initial, final = 0.253481 0.109525 Final line search alpha, max atom move = 3.68738e-07 4.03861e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034373 | 0.034373 | 0.034373 | 0.0 | 70.01 Neigh | 0.0091896 | 0.0091896 | 0.0091896 | 0.0 | 18.72 Comm | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.11 Other | | 0.003785 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29828 -415.15485 -415.15485 -231.23004 -227.57018 -53.391884 -412.72806 -415.15485 0 29859 -415.16552 -415.16552 57.494025 38.193353 60.628019 73.660704 -415.16552 0 Loop time of 0.0686631 on 1 procs for 31 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154853909 -415.16552142 -415.16552142 Force two-norm initial, final = 0.588839 0.145426 Force max component initial, final = 0.497774 0.0888769 Final line search alpha, max atom move = 3.64693e-07 3.24128e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042207 | 0.042207 | 0.042207 | 0.0 | 61.47 Neigh | 0.019188 | 0.019188 | 0.019188 | 0.0 | 27.94 Comm | 0.0026863 | 0.0026863 | 0.0026863 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.004528 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 45 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29859 -415.18614 -415.18614 -207.72587 -300.40959 -27.295876 -295.47214 -415.18614 0 29900 -415.2023 -415.2023 -92.517215 -45.368017 -253.60448 21.420852 -415.2023 0 29904 -415.2025 -415.2025 10.586562 -6.3104648 -25.9654 64.035551 -415.2025 0 Loop time of 0.074827 on 1 procs for 45 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186136647 -415.202495226 -415.202495226 Force two-norm initial, final = 0.524232 0.112198 Force max component initial, final = 0.36207 0.0772198 Final line search alpha, max atom move = 5.99252e-07 4.62741e-08 Iterations, force evaluations = 45 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053224 | 0.053224 | 0.053224 | 0.0 | 71.13 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 17.62 Comm | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.005723 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29904 -415.21684 -415.21684 -168.0904 -258.55714 -63.842591 -181.87147 -415.21684 0 29906 -415.21693 -415.21693 35.648042 -25.983476 111.05899 21.868608 -415.21693 0 Loop time of 0.0151231 on 1 procs for 2 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.216837884 -415.216929601 -415.216929601 Force two-norm initial, final = 0.404114 0.178697 Force max component initial, final = 0.311437 0.133741 Final line search alpha, max atom move = 3.13788e-07 4.19664e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013449 | 0.013449 | 0.013449 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001246 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29906 -415.21703 -415.21703 -1.1366593 -101.64167 121.27277 -23.041073 -415.21703 0 29911 -415.21815 -415.21815 68.418912 98.842677 62.821106 43.592951 -415.21815 0 Loop time of 0.022223 on 1 procs for 5 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.217027631 -415.218150267 -415.218150267 Force two-norm initial, final = 0.225251 0.15932 Force max component initial, final = 0.146036 0.119046 Final line search alpha, max atom move = 2.43448e-07 2.89815e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017691 | 0.017691 | 0.017691 | 0.0 | 79.61 Neigh | 0.002013 | 0.002013 | 0.002013 | 0.0 | 9.06 Comm | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001807 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29911 -415.20598 -415.20598 180.73819 211.26138 131.94154 199.01164 -415.20598 0 29912 -415.20598 -415.20598 180.73819 211.26138 131.94154 199.01164 -415.20598 0 Loop time of 0.0178339 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.20597989 -415.20597989 -415.20597989 Force two-norm initial, final = 0.391093 0.391093 Force max component initial, final = 0.254372 0.254372 Final line search alpha, max atom move = 7.49828e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014872 | 0.014872 | 0.014872 | 0.0 | 83.39 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 5.93 Comm | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001386 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29912 -415.18555 -415.18555 393.84317 433.40617 246.03331 502.09004 -415.18555 0 29914 -415.18558 -415.18558 77.855421 110.53204 -47.343907 170.37813 -415.18558 0 Loop time of 0.0244451 on 1 procs for 2 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185549088 -415.185581244 -415.185581244 Force two-norm initial, final = 0.864204 0.290548 Force max component initial, final = 0.604547 0.205195 Final line search alpha, max atom move = 9.29528e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020165 | 0.020165 | 0.020165 | 0.0 | 82.49 Neigh | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 5.96 Comm | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.002084 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29914 -415.16116 -415.16116 317.37035 313.61108 91.37068 547.12931 -415.16116 0 29928 -415.16776 -415.16776 37.010982 49.181994 40.940226 20.910727 -415.16776 0 Loop time of 0.0325248 on 1 procs for 14 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161159651 -415.167756634 -415.167756634 Force two-norm initial, final = 0.802902 0.122667 Force max component initial, final = 0.659055 0.0592591 Final line search alpha, max atom move = 5.57937e-07 3.30629e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023583 | 0.023583 | 0.023583 | 0.0 | 72.51 Neigh | 0.0057626 | 0.0057626 | 0.0057626 | 0.0 | 17.72 Comm | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002081 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29928 -415.18172 -415.18172 -60.691022 38.06137 -87.749858 -132.38458 -415.18172 0 29930 -415.18177 -415.18177 51.531758 107.28084 36.912962 10.401474 -415.18177 0 Loop time of 0.0159869 on 1 procs for 2 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181721502 -415.181768828 -415.181768828 Force two-norm initial, final = 0.208285 0.153211 Force max component initial, final = 0.159538 0.129262 Final line search alpha, max atom move = 2.54318e-07 3.28736e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013243 | 0.013243 | 0.013243 | 0.0 | 82.84 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 6.73 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001189 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29930 -415.16116 -415.16116 286.07224 246.45926 194.89072 416.86675 -415.16116 0 29931 -415.16116 -415.16116 286.07224 246.45926 194.89072 416.86675 -415.16116 0 Loop time of 0.0223751 on 1 procs for 1 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161157884 -415.161157884 -415.161157884 Force two-norm initial, final = 0.640741 0.640741 Force max component initial, final = 0.502295 0.502295 Final line search alpha, max atom move = 1.89863e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018996 | 0.018996 | 0.018996 | 0.0 | 84.90 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 3.15 Comm | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.002022 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29931 -415.14148 -415.14148 481.31569 293.26918 336.58105 814.09683 -415.14148 0 29945 -415.14822 -415.14822 46.392901 73.462045 84.063116 -18.346458 -415.14822 0 Loop time of 0.0379319 on 1 procs for 14 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141475953 -415.148220053 -415.148220053 Force two-norm initial, final = 1.1348 0.171635 Force max component initial, final = 0.98093 0.101389 Final line search alpha, max atom move = 3.76305e-07 3.81533e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02497 | 0.02497 | 0.02497 | 0.0 | 65.83 Neigh | 0.0090108 | 0.0090108 | 0.0090108 | 0.0 | 23.76 Comm | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002554 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29945 -415.13473 -415.13473 204.3619 83.389469 195.72405 333.97219 -415.13473 0 29946 -415.13473 -415.13473 204.3619 83.389469 195.72405 333.97219 -415.13473 0 Loop time of 0.016463 on 1 procs for 1 steps with 116 atoms 121.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134728212 -415.134728212 -415.134728212 Force two-norm initial, final = 0.499931 0.499931 Force max component initial, final = 0.402696 0.402696 Final line search alpha, max atom move = 4.73645e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013938 | 0.013938 | 0.013938 | 0.0 | 84.66 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 4.42 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001329 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29946 -415.12525 -415.12525 335.82331 83.954204 272.04093 651.4748 -415.12525 0 29966 -415.13441 -415.13441 30.034367 54.012959 -29.835356 65.925498 -415.13441 0 Loop time of 0.0465219 on 1 procs for 20 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12524507 -415.134406007 -415.134406007 Force two-norm initial, final = 0.877914 0.157805 Force max component initial, final = 0.785534 0.0794728 Final line search alpha, max atom move = 4.80001e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031384 | 0.031384 | 0.031384 | 0.0 | 67.46 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 21.65 Comm | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003332 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29966 -415.1324 -415.1324 124.48394 71.681448 5.9239853 295.8464 -415.1324 0 29979 -415.13502 -415.13502 21.564471 58.020992 -26.221064 32.893486 -415.13502 0 Loop time of 0.031616 on 1 procs for 13 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132397791 -415.135023067 -415.135023067 Force two-norm initial, final = 0.388249 0.12542 Force max component initial, final = 0.356923 0.0700175 Final line search alpha, max atom move = 5.4482e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024234 | 0.024234 | 0.024234 | 0.0 | 76.65 Neigh | 0.0039012 | 0.0039012 | 0.0039012 | 0.0 | 12.34 Comm | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002447 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29979 -415.13806 -415.13806 84.596919 90.323106 -30.751592 194.21924 -415.13806 0 29981 -415.13807 -415.13807 21.707582 26.755815 -74.555683 112.92261 -415.13807 0 Loop time of 0.0236611 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13805546 -415.138073165 -415.138073165 Force two-norm initial, final = 0.280282 0.195061 Force max component initial, final = 0.234356 0.136261 Final line search alpha, max atom move = 2.79954e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018849 | 0.018849 | 0.018849 | 0.0 | 79.66 Neigh | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 8.91 Comm | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.12 Other | | 0.001959 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29981 -415.14512 -415.14512 53.289214 63.433252 -117.88473 214.31912 -415.14512 0 29984 -415.14521 -415.14521 77.109427 80.707952 41.824483 108.79585 -415.14521 0 Loop time of 0.0212429 on 1 procs for 3 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145115547 -415.145211907 -415.145211907 Force two-norm initial, final = 0.325151 0.204315 Force max component initial, final = 0.258631 0.131256 Final line search alpha, max atom move = 2.22921e-07 2.92597e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016991 | 0.016991 | 0.016991 | 0.0 | 79.99 Neigh | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 9.32 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001577 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29984 -415.15535 -415.15535 67.430482 96.875193 -36.477717 141.89397 -415.15535 0 29985 -415.15535 -415.15535 67.430482 96.875193 -36.477717 141.89397 -415.15535 0 Loop time of 0.02233 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.155351845 -415.155351845 -415.155351845 Force two-norm initial, final = 0.245455 0.245455 Force max component initial, final = 0.171228 0.171228 Final line search alpha, max atom move = 1.11393e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018658 | 0.018658 | 0.018658 | 0.0 | 83.56 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 4.78 Comm | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.13 Other | | 0.00192 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29985 -415.16703 -415.16703 3.0792971 50.87031 -141.08409 99.451674 -415.16703 0 30000 -415.16961 -415.16961 -31.024795 -32.125098 -38.343503 -22.605784 -415.16961 0 30006 -415.17029 -415.17029 43.208924 31.888658 28.031506 69.706607 -415.17029 0 Loop time of 0.0553079 on 1 procs for 21 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.167030654 -415.170285959 -415.170285959 Force two-norm initial, final = 0.260647 0.118643 Force max component initial, final = 0.17025 0.0841055 Final line search alpha, max atom move = 6.9636e-07 5.85677e-08 Iterations, force evaluations = 21 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037995 | 0.037995 | 0.037995 | 0.0 | 68.70 Neigh | 0.011243 | 0.011243 | 0.011243 | 0.0 | 20.33 Comm | 0.0020144 | 0.0020144 | 0.0020144 | 0.0 | 3.64 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.00398 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30006 -415.1821 -415.1821 -88.543778 -118.16425 -91.513206 -55.953881 -415.1821 0 30008 -415.18215 -415.18215 12.694104 -9.9023814 12.889888 35.094806 -415.18215 0 Loop time of 0.016876 on 1 procs for 2 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.18209749 -415.182153013 -415.182153013 Force two-norm initial, final = 0.20482 0.0839147 Force max component initial, final = 0.142583 0.0423427 Final line search alpha, max atom move = 1.1148e-06 4.72034e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014364 | 0.014364 | 0.014364 | 0.0 | 85.12 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.29 Comm | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001277 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30008 -415.19205 -415.19205 -169.33305 -266.99997 -98.387952 -142.61123 -415.19205 0 30017 -415.19361 -415.19361 32.602706 58.688243 16.482076 22.637797 -415.19361 0 Loop time of 0.023591 on 1 procs for 9 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.192045778 -415.19360933 -415.19360933 Force two-norm initial, final = 0.402917 0.0935778 Force max component initial, final = 0.322133 0.0708145 Final line search alpha, max atom move = 7.92116e-07 5.60933e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019522 | 0.019522 | 0.019522 | 0.0 | 82.75 Neigh | 0.001452 | 0.001452 | 0.001452 | 0.0 | 6.15 Comm | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.16 Other | | 0.001888 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30017 -415.20237 -415.20237 -148.31005 -228.26257 -65.458453 -151.20914 -415.20237 0 30025 -415.2031 -415.2031 17.906858 -2.5119689 43.084754 13.147789 -415.2031 0 Loop time of 0.0236702 on 1 procs for 8 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.202372799 -415.203103531 -415.203103531 Force two-norm initial, final = 0.346968 0.0706652 Force max component initial, final = 0.27532 0.0519538 Final line search alpha, max atom move = 1.54897e-06 8.0475e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02109 | 0.02109 | 0.02109 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.12 Other | | 0.001962 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30025 -415.20859 -415.20859 -80.799857 -175.92791 17.060155 -83.531812 -415.20859 0 30028 -415.20862 -415.20862 33.239895 -17.905824 87.656777 29.968732 -415.20862 0 Loop time of 0.02001 on 1 procs for 3 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.208585058 -415.208621656 -415.208621656 Force two-norm initial, final = 0.240534 0.123322 Force max component initial, final = 0.212148 0.105684 Final line search alpha, max atom move = 7.21906e-07 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01777 | 0.01777 | 0.01777 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.0017 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30028 -415.20757 -415.20757 76.293621 27.967799 133.92008 66.992986 -415.20757 0 30029 -415.20757 -415.20757 76.293621 27.967799 133.92008 66.992986 -415.20757 0 Loop time of 0.016 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207570347 -415.207570347 -415.207570347 Force two-norm initial, final = 0.188644 0.188644 Force max component initial, final = 0.161467 0.161467 Final line search alpha, max atom move = 2.36252e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014266 | 0.014266 | 0.014266 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001294 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30029 -415.19721 -415.19721 250.86698 273.39591 240.30227 238.90278 -415.19721 0 30036 -415.19764 -415.19764 44.435278 69.223756 27.816232 36.265846 -415.19764 0 Loop time of 0.021595 on 1 procs for 7 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197209182 -415.197640974 -415.197640974 Force two-norm initial, final = 0.529938 0.104752 Force max component initial, final = 0.329633 0.083479 Final line search alpha, max atom move = 6.58342e-07 5.49577e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018322 | 0.018322 | 0.018322 | 0.0 | 84.84 Neigh | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 4.19 Comm | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001752 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30036 -415.17694 -415.17694 287.60398 395.73586 166.29456 300.78152 -415.17694 0 30052 -415.17849 -415.17849 76.293877 82.776223 104.91584 41.189572 -415.17849 0 Loop time of 0.0382559 on 1 procs for 16 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176943332 -415.178493865 -415.178493865 Force two-norm initial, final = 0.641631 0.17193 Force max component initial, final = 0.47727 0.126584 Final line search alpha, max atom move = 2.44641e-07 3.09676e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032076 | 0.032076 | 0.032076 | 0.0 | 83.85 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 4.67 Comm | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.003219 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30052 -415.14857 -415.14857 324.43667 373.027 248.67399 351.60902 -415.14857 0 30054 -415.14858 -415.14858 87.572501 125.42951 22.451706 114.83629 -415.14858 0 Loop time of 0.023922 on 1 procs for 2 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14857285 -415.148582944 -415.148582944 Force two-norm initial, final = 0.701882 0.250993 Force max component initial, final = 0.450012 0.151345 Final line search alpha, max atom move = 1.26027e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019053 | 0.019053 | 0.019053 | 0.0 | 79.64 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 8.70 Comm | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.002032 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30054 -415.10737 -415.10737 299.00913 309.15342 149.77635 438.09762 -415.10737 0 30100 -415.11776 -415.11776 30.441138 14.158736 33.003486 44.161194 -415.11776 0 30103 -415.11777 -415.11777 4.2160264 -4.0093635 5.6932689 10.964174 -415.11777 0 Loop time of 0.091892 on 1 procs for 49 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.107373919 -415.117765268 -415.117765268 Force two-norm initial, final = 0.725556 0.0407178 Force max component initial, final = 0.528679 0.0132339 Final line search alpha, max atom move = 5.76503e-06 7.62939e-08 Iterations, force evaluations = 49 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059324 | 0.059324 | 0.059324 | 0.0 | 64.56 Neigh | 0.022807 | 0.022807 | 0.022807 | 0.0 | 24.82 Comm | 0.0034583 | 0.0034583 | 0.0034583 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.06 Other | | 0.006225 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30103 -415.07458 -415.07458 172.58718 56.617649 125.17547 335.96842 -415.07458 0 30104 -415.07458 -415.07458 172.58718 56.617649 125.17547 335.96842 -415.07458 0 Loop time of 0.0219262 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.07457597 -415.07457597 -415.07457597 Force two-norm initial, final = 0.456468 0.456468 Force max component initial, final = 0.405621 0.405621 Final line search alpha, max atom move = 4.70229e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018184 | 0.018184 | 0.018184 | 0.0 | 82.93 Neigh | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 4.94 Comm | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.00193 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30104 -415.02213 -415.02213 294.7938 1.9139031 227.44513 655.02238 -415.02213 0 30143 -415.03158 -415.03158 93.722296 104.47104 114.135 62.560841 -415.03158 0 Loop time of 0.0826778 on 1 procs for 39 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.022127727 -415.031579068 -415.031579068 Force two-norm initial, final = 0.875444 0.204331 Force max component initial, final = 0.790821 0.137837 Final line search alpha, max atom move = 2.25898e-07 3.11372e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048172 | 0.048172 | 0.048172 | 0.0 | 58.27 Neigh | 0.025341 | 0.025341 | 0.025341 | 0.0 | 30.65 Comm | 0.0038776 | 0.0038776 | 0.0038776 | 0.0 | 4.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.005225 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 58 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30143 -414.97953 -414.97953 195.8669 -13.636804 208.93898 392.29851 -414.97953 0 30168 -414.98297 -414.98297 81.154025 120.35571 80.833427 42.27294 -414.98297 0 Loop time of 0.057483 on 1 procs for 25 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.979534635 -414.982969596 -414.982969596 Force two-norm initial, final = 0.554371 0.186572 Force max component initial, final = 0.473822 0.145468 Final line search alpha, max atom move = 2.62236e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038985 | 0.038985 | 0.038985 | 0.0 | 67.82 Neigh | 0.012122 | 0.012122 | 0.012122 | 0.0 | 21.09 Comm | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.10 Other | | 0.004213 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30168 -414.9309 -414.9309 193.25375 16.254801 164.67236 398.83409 -414.9309 0 30200 -414.93583 -414.93583 50.593008 -342.45131 176.97869 317.25164 -414.93583 0 30202 -414.93629 -414.93629 77.178776 113.66504 114.60323 3.2680559 -414.93629 0 Loop time of 0.056277 on 1 procs for 34 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.930899246 -414.93628789 -414.93628789 Force two-norm initial, final = 0.538638 0.222505 Force max component initial, final = 0.481845 0.138513 Final line search alpha, max atom move = 1.24851e-07 1.72934e-08 Iterations, force evaluations = 34 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039375 | 0.039375 | 0.039375 | 0.0 | 69.97 Neigh | 0.011002 | 0.011002 | 0.011002 | 0.0 | 19.55 Comm | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 3.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.05 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.00389 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 27 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30202 -414.89263 -414.89263 245.3894 130.16886 189.67184 416.32751 -414.89263 0 30262 -414.89963 -414.89963 -1.7853193 -25.322032 6.0618516 13.904222 -414.89963 0 Loop time of 0.117533 on 1 procs for 60 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.892627212 -414.899628412 -414.899628412 Force two-norm initial, final = 0.584166 0.0418021 Force max component initial, final = 0.503179 0.0306231 Final line search alpha, max atom move = 4.98277e-06 1.52588e-07 Iterations, force evaluations = 60 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080504 | 0.080504 | 0.080504 | 0.0 | 68.49 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 20.42 Comm | 0.0041444 | 0.0041444 | 0.0041444 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.08 Other | | 0.008792 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30262 -414.86837 -414.86837 217.36551 111.27502 76.112213 464.70931 -414.86837 0 30284 -414.87157 -414.87157 22.153505 -3.3158279 57.926351 11.849991 -414.87157 0 Loop time of 0.045975 on 1 procs for 22 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86837063 -414.871572806 -414.871572806 Force two-norm initial, final = 0.600941 0.0871325 Force max component initial, final = 0.561961 0.0700985 Final line search alpha, max atom move = 1.08838e-06 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028783 | 0.028783 | 0.028783 | 0.0 | 62.61 Neigh | 0.01268 | 0.01268 | 0.01268 | 0.0 | 27.58 Comm | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.002753 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30284 -414.8538 -414.8538 244.40016 174.05466 122.13806 437.00775 -414.8538 0 30300 -414.85762 -414.85762 -146.98928 -3.2973469 -164.08453 -273.58595 -414.85762 0 30315 -414.85981 -414.85981 23.196764 5.6303023 34.569376 29.390614 -414.85981 0 Loop time of 0.063226 on 1 procs for 31 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853802075 -414.859808903 -414.859808903 Force two-norm initial, final = 0.601909 0.0921265 Force max component initial, final = 0.528706 0.0418537 Final line search alpha, max atom move = 1.23914e-06 5.18626e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03966 | 0.03966 | 0.03966 | 0.0 | 62.73 Neigh | 0.017059 | 0.017059 | 0.017059 | 0.0 | 26.98 Comm | 0.0024526 | 0.0024526 | 0.0024526 | 0.0 | 3.88 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.003984 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 34 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30315 -414.85567 -414.85567 207.53903 161.1088 87.577925 373.93037 -414.85567 0 30316 -414.85567 -414.85567 207.53903 161.1088 87.577925 373.93037 -414.85567 0 Loop time of 0.021116 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.855666998 -414.855666998 -414.855666998 Force two-norm initial, final = 0.514693 0.514693 Force max component initial, final = 0.452642 0.452642 Final line search alpha, max atom move = 4.21381e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018 | 0.018 | 0.018 | 0.0 | 85.24 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 3.39 Comm | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001795 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30316 -414.85638 -414.85638 359.70268 296.0791 130.59633 652.4326 -414.85638 0 30343 -414.86322 -414.86322 41.844091 49.103295 50.93458 25.494398 -414.86322 0 Loop time of 0.0558202 on 1 procs for 27 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.856377429 -414.863218065 -414.863218065 Force two-norm initial, final = 0.89781 0.108716 Force max component initial, final = 0.789769 0.061711 Final line search alpha, max atom move = 5.74564e-07 3.54569e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03349 | 0.03349 | 0.03349 | 0.0 | 60.00 Neigh | 0.016839 | 0.016839 | 0.016839 | 0.0 | 30.17 Comm | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.003245 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 42 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30343 -414.86857 -414.86857 130.12654 132.08099 73.16281 185.13581 -414.86857 0 30344 -414.86857 -414.86857 130.12654 132.08099 73.16281 185.13581 -414.86857 0 Loop time of 0.0214632 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.868573543 -414.868573543 -414.868573543 Force two-norm initial, final = 0.301343 0.301343 Force max component initial, final = 0.224244 0.224244 Final line search alpha, max atom move = 8.50568e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018214 | 0.018214 | 0.018214 | 0.0 | 84.86 Neigh | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 3.25 Comm | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001925 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30344 -414.87209 -414.87209 174.76666 179.18595 81.310122 263.8039 -414.87209 0 30368 -414.87537 -414.87537 12.070328 -31.187113 -9.8011817 77.199279 -414.87537 0 Loop time of 0.0429041 on 1 procs for 24 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.872093943 -414.875372402 -414.875372402 Force two-norm initial, final = 0.411303 0.115273 Force max component initial, final = 0.31953 0.0935185 Final line search alpha, max atom move = 8.56518e-07 8.01002e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02802 | 0.02802 | 0.02802 | 0.0 | 65.31 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 24.46 Comm | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.002717 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30368 -414.87523 -414.87523 10.200682 -27.980363 -14.816067 73.398477 -414.87523 0 30369 -414.87523 -414.87523 10.200682 -27.980363 -14.816067 73.398477 -414.87523 0 Loop time of 0.0164471 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875226817 -414.875226817 -414.875226817 Force two-norm initial, final = 0.111015 0.111015 Force max component initial, final = 0.0889253 0.0889253 Final line search alpha, max atom move = 8.57955e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013926 | 0.013926 | 0.013926 | 0.0 | 84.67 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 4.21 Comm | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001334 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30369 -414.87093 -414.87093 -31.300926 -62.045343 -31.515319 -0.34211534 -414.87093 0 30371 -414.87094 -414.87094 27.12205 11.492508 28.687834 41.185809 -414.87094 0 Loop time of 0.0160711 on 1 procs for 2 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870932452 -414.870935693 -414.870935693 Force two-norm initial, final = 0.0990544 0.0811839 Force max component initial, final = 0.0751705 0.0498947 Final line search alpha, max atom move = 1.53728e-06 7.6702e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013456 | 0.013456 | 0.013456 | 0.0 | 83.73 Neigh | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 5.50 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.00125 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30371 -414.8643 -414.8643 -52.200158 -55.294954 -0.38693771 -100.91858 -414.8643 0 30399 -414.86625 -414.86625 23.075974 56.913552 11.029241 1.285128 -414.86625 0 Loop time of 0.056803 on 1 procs for 28 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864295536 -414.866245987 -414.866245987 Force two-norm initial, final = 0.154818 0.0859372 Force max component initial, final = 0.122258 0.0689455 Final line search alpha, max atom move = 1.10658e-06 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039846 | 0.039846 | 0.039846 | 0.0 | 70.15 Neigh | 0.01078 | 0.01078 | 0.01078 | 0.0 | 18.98 Comm | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.004128 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30399 -414.86054 -414.86054 -96.854665 -43.624651 -32.088603 -214.85074 -414.86054 0 30400 -414.86056 -414.86056 52.681612 90.546604 97.345415 -29.847181 -414.86056 0 30406 -414.86119 -414.86119 2.2181556 5.9210459 -39.538928 40.272349 -414.86119 0 Loop time of 0.027729 on 1 procs for 7 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.860538172 -414.861193576 -414.861193576 Force two-norm initial, final = 0.279044 0.0827334 Force max component initial, final = 0.260243 0.0487887 Final line search alpha, max atom move = 1.56376e-06 7.62939e-08 Iterations, force evaluations = 7 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021128 | 0.021128 | 0.021128 | 0.0 | 76.20 Neigh | 0.0034158 | 0.0034158 | 0.0034158 | 0.0 | 12.32 Comm | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 3.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002207 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30406 -414.85993 -414.85993 -157.92771 -130.05893 -96.300743 -247.42347 -414.85993 0 30425 -414.86211 -414.86211 10.47257 -1.3629513 7.0907544 25.689906 -414.86211 0 Loop time of 0.0512869 on 1 procs for 19 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859930796 -414.862106859 -414.862106859 Force two-norm initial, final = 0.371516 0.0554622 Force max component initial, final = 0.299638 0.0311112 Final line search alpha, max atom move = 2.95741e-06 9.20087e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032854 | 0.032854 | 0.032854 | 0.0 | 64.06 Neigh | 0.013041 | 0.013041 | 0.013041 | 0.0 | 25.43 Comm | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003445 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30425 -414.86969 -414.86969 -186.97467 -169.71717 -61.431004 -329.77584 -414.86969 0 30433 -414.87155 -414.87155 68.852541 81.146977 5.791663 119.61898 -414.87155 0 Loop time of 0.0292361 on 1 procs for 8 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.869687305 -414.871549704 -414.871549704 Force two-norm initial, final = 0.469775 0.186969 Force max component initial, final = 0.399224 0.144822 Final line search alpha, max atom move = 2.63405e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022735 | 0.022735 | 0.022735 | 0.0 | 77.76 Neigh | 0.0032339 | 0.0032339 | 0.0032339 | 0.0 | 11.06 Comm | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002281 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 9 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30433 -414.88882 -414.88882 -140.22978 -81.351398 -70.375447 -268.96249 -414.88882 0 30440 -414.89315 -414.89315 84.316836 119.91038 83.519234 49.520897 -414.89315 0 Loop time of 0.0245898 on 1 procs for 7 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888821957 -414.893147929 -414.893147929 Force two-norm initial, final = 0.38379 0.209936 Force max component initial, final = 0.325453 0.145041 Final line search alpha, max atom move = 2.76354e-07 4.00827e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017462 | 0.017462 | 0.017462 | 0.0 | 71.02 Neigh | 0.0046844 | 0.0046844 | 0.0046844 | 0.0 | 19.05 Comm | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001579 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30440 -414.92096 -414.92096 -100.10279 37.625753 -1.447675 -336.48645 -414.92096 0 30451 -414.92652 -414.92652 75.462456 105.48203 75.720751 45.184586 -414.92652 0 Loop time of 0.034821 on 1 procs for 11 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.920957102 -414.926524729 -414.926524729 Force two-norm initial, final = 0.438302 0.213222 Force max component initial, final = 0.406963 0.127501 Final line search alpha, max atom move = 2.52617e-07 3.2209e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02432 | 0.02432 | 0.02432 | 0.0 | 69.84 Neigh | 0.0067232 | 0.0067232 | 0.0067232 | 0.0 | 19.31 Comm | 0.001292 | 0.001292 | 0.001292 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002458 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30451 -414.96117 -414.96117 -66.946408 133.42003 -20.763181 -313.49607 -414.96117 0 30476 -414.97152 -414.97152 10.18039 -59.498905 26.328119 63.711957 -414.97152 0 Loop time of 0.0487158 on 1 procs for 25 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.961171102 -414.97152406 -414.97152406 Force two-norm initial, final = 0.444666 0.125451 Force max component initial, final = 0.378983 0.07707 Final line search alpha, max atom move = 7.90437e-07 6.0919e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033149 | 0.033149 | 0.033149 | 0.0 | 68.05 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 21.18 Comm | 0.001832 | 0.001832 | 0.001832 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003372 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30476 -415.00969 -415.00969 -122.5054 6.7008184 -82.982985 -291.23402 -415.00969 0 30490 -415.01276 -415.01276 92.565148 127.95722 105.76261 43.975616 -415.01276 0 Loop time of 0.041101 on 1 procs for 14 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.009688015 -415.012764103 -415.012764103 Force two-norm initial, final = 0.388065 0.228339 Force max component initial, final = 0.351902 0.154525 Final line search alpha, max atom move = 1.96102e-07 3.03027e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02723 | 0.02723 | 0.02723 | 0.0 | 66.25 Neigh | 0.009378 | 0.009378 | 0.009378 | 0.0 | 22.82 Comm | 0.001528 | 0.001528 | 0.001528 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002937 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30490 -415.04642 -415.04642 -67.54475 126.9634 -16.292721 -313.30493 -415.04642 0 30500 -415.04998 -415.04998 55.480792 40.752255 51.234771 74.45535 -415.04998 0 30527 -415.05833 -415.05833 57.274027 68.500181 4.3971013 98.924799 -415.05833 0 Loop time of 0.0628421 on 1 procs for 37 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.046420365 -415.058331837 -415.058331837 Force two-norm initial, final = 0.447971 0.15907 Force max component initial, final = 0.378418 0.119578 Final line search alpha, max atom move = 2.70962e-07 3.24011e-08 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044939 | 0.044939 | 0.044939 | 0.0 | 71.51 Neigh | 0.011094 | 0.011094 | 0.011094 | 0.0 | 17.65 Comm | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 3.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004542 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30527 -415.09195 -415.09195 -156.53295 -41.522584 -125.4318 -302.64446 -415.09195 0 30537 -415.09484 -415.09484 30.97636 48.582984 35.872155 8.4739422 -415.09484 0 Loop time of 0.0341492 on 1 procs for 10 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.091950789 -415.094844972 -415.094844972 Force two-norm initial, final = 0.433583 0.108195 Force max component initial, final = 0.365337 0.0586168 Final line search alpha, max atom move = 8.79043e-07 5.15267e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024393 | 0.024393 | 0.024393 | 0.0 | 71.43 Neigh | 0.0060401 | 0.0060401 | 0.0060401 | 0.0 | 17.69 Comm | 0.001164 | 0.001164 | 0.001164 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002518 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30537 -415.12207 -415.12207 -231.57059 -186.41106 -107.3694 -400.9313 -415.12207 0 30579 -415.13439 -415.13439 38.026537 102.33081 40.899591 -29.150789 -415.13439 0 Loop time of 0.077827 on 1 procs for 42 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.122071711 -415.134388663 -415.134388663 Force two-norm initial, final = 0.574657 0.161249 Force max component initial, final = 0.483816 0.123386 Final line search alpha, max atom move = 3.09168e-07 3.8147e-08 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04977 | 0.04977 | 0.04977 | 0.0 | 63.95 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 25.65 Comm | 0.0029254 | 0.0029254 | 0.0029254 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.13 Other | | 0.005072 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30579 -415.15992 -415.15992 -266.52296 -234.63664 -102.56742 -462.36482 -415.15992 0 30600 -415.1671 -415.1671 -8.0465909 -173.77132 191.91097 -42.279423 -415.1671 0 30615 -415.1771 -415.1771 69.278999 90.043513 59.085375 58.708108 -415.1771 0 Loop time of 0.0715151 on 1 procs for 36 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159924441 -415.177098735 -415.177098735 Force two-norm initial, final = 0.663018 0.171985 Force max component initial, final = 0.557569 0.108457 Final line search alpha, max atom move = 2.20447e-07 2.39091e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050713 | 0.050713 | 0.050713 | 0.0 | 70.91 Neigh | 0.012751 | 0.012751 | 0.012751 | 0.0 | 17.83 Comm | 0.0024662 | 0.0024662 | 0.0024662 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.09 Other | | 0.005502 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30615 -415.20535 -415.20535 -230.40834 -272.73246 -50.780338 -367.71221 -415.20535 0 30617 -415.20553 -415.20553 58.376501 34.954809 184.44402 -44.269322 -415.20553 0 Loop time of 0.02387 on 1 procs for 2 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205353543 -415.205525226 -415.205525226 Force two-norm initial, final = 0.5711 0.268659 Force max component initial, final = 0.443024 0.222141 Final line search alpha, max atom move = 9.02668e-08 2.00519e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019962 | 0.019962 | 0.019962 | 0.0 | 83.63 Neigh | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 4.32 Comm | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.00216 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30617 -415.21984 -415.21984 -144.84255 -237.18438 111.57168 -308.91495 -415.21984 0 30661 -415.2237 -415.2237 76.846585 46.091436 69.914882 114.53344 -415.2237 0 Loop time of 0.130569 on 1 procs for 44 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.219841643 -415.223701742 -415.223701742 Force two-norm initial, final = 0.526456 0.187015 Force max component initial, final = 0.372041 0.137968 Final line search alpha, max atom move = 2.76492e-07 3.8147e-08 Iterations, force evaluations = 44 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084584 | 0.084584 | 0.084584 | 0.0 | 64.78 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 23.82 Comm | 0.0050669 | 0.0050669 | 0.0050669 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.08 Other | | 0.009706 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30661 -415.22557 -415.22557 35.116477 -36.038623 77.167076 64.220977 -415.22557 0 30662 -415.22557 -415.22557 35.116477 -36.038623 77.167076 64.220977 -415.22557 0 Loop time of 0.015456 on 1 procs for 1 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.225571699 -415.225571699 -415.225571699 Force two-norm initial, final = 0.146928 0.146928 Force max component initial, final = 0.0929039 0.0929039 Final line search alpha, max atom move = 4.10607e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013069 | 0.013069 | 0.013069 | 0.0 | 84.55 Neigh | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 4.73 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001175 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30662 -415.21472 -415.21472 163.2034 100.80841 158.70575 230.09604 -415.21472 0 30663 -415.21472 -415.21472 163.2034 100.80841 158.70575 230.09604 -415.21472 0 Loop time of 0.020093 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.214724089 -415.214724089 -415.214724089 Force two-norm initial, final = 0.371127 0.371127 Force max component initial, final = 0.27702 0.27702 Final line search alpha, max atom move = 6.88524e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01671 | 0.01671 | 0.01671 | 0.0 | 83.16 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 5.12 Comm | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001746 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30663 -415.19537 -415.19537 398.62424 349.73396 296.65105 549.48771 -415.19537 0 30672 -415.19784 -415.19784 15.101712 42.086191 28.503648 -25.284703 -415.19784 0 Loop time of 0.027952 on 1 procs for 9 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.195366893 -415.197841772 -415.197841772 Force two-norm initial, final = 0.878562 0.100246 Force max component initial, final = 0.661546 0.050692 Final line search alpha, max atom move = 7.29581e-07 3.69839e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018883 | 0.018883 | 0.018883 | 0.0 | 67.56 Neigh | 0.0063648 | 0.0063648 | 0.0063648 | 0.0 | 22.77 Comm | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001703 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30672 -415.17698 -415.17698 276.15612 272.98337 186.91767 368.56731 -415.17698 0 30674 -415.177 -415.177 78.309917 73.649341 2.2146922 159.06572 -415.177 0 Loop time of 0.023334 on 1 procs for 2 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176984642 -415.176996198 -415.176996198 Force two-norm initial, final = 0.60736 0.239976 Force max component initial, final = 0.44397 0.191636 Final line search alpha, max atom move = 1.9906e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018751 | 0.018751 | 0.018751 | 0.0 | 80.36 Neigh | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 7.84 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002023 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30674 -415.18596 -415.18596 15.764665 68.305514 -83.182155 62.170637 -415.18596 0 30694 -415.18891 -415.18891 12.253895 5.124533 37.10011 -5.4629595 -415.18891 0 Loop time of 0.0543692 on 1 procs for 20 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185963881 -415.188905741 -415.188905741 Force two-norm initial, final = 0.17719 0.0726578 Force max component initial, final = 0.100226 0.0447159 Final line search alpha, max atom move = 1.70619e-06 7.62939e-08 Iterations, force evaluations = 20 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038671 | 0.038671 | 0.038671 | 0.0 | 71.13 Neigh | 0.0095432 | 0.0095432 | 0.0095432 | 0.0 | 17.55 Comm | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.004221 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30694 -415.16952 -415.16952 254.51963 147.44003 208.22542 407.89345 -415.16952 0 30700 -415.16969 -415.16969 82.207664 77.948337 83.382888 85.291767 -415.16969 0 Loop time of 0.033617 on 1 procs for 6 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169517925 -415.169685411 -415.169685411 Force two-norm initial, final = 0.591822 0.207237 Force max component initial, final = 0.491487 0.102758 Final line search alpha, max atom move = 1.85615e-07 1.90735e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025408 | 0.025408 | 0.025408 | 0.0 | 75.58 Neigh | 0.0043814 | 0.0043814 | 0.0043814 | 0.0 | 13.03 Comm | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002706 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30700 -415.1514 -415.1514 281.04733 127.04902 232.80914 483.28383 -415.1514 0 30701 -415.1514 -415.1514 281.04733 127.04902 232.80914 483.28383 -415.1514 0 Loop time of 0.0179019 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151399943 -415.151399943 -415.151399943 Force two-norm initial, final = 0.68999 0.68999 Force max component initial, final = 0.582468 0.582468 Final line search alpha, max atom move = 1.6373e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014824 | 0.014824 | 0.014824 | 0.0 | 82.81 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 6.22 Comm | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001441 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30701 -415.13603 -415.13603 445.18705 129.91934 349.87277 855.76902 -415.13603 0 30721 -415.14694 -415.14694 43.80083 97.79544 -49.562731 83.169782 -415.14694 0 Loop time of 0.0469279 on 1 procs for 20 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136026456 -415.146942072 -415.146942072 Force two-norm initial, final = 1.15182 0.186165 Force max component initial, final = 1.0314 0.117988 Final line search alpha, max atom move = 3.23311e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033203 | 0.033203 | 0.033203 | 0.0 | 70.75 Neigh | 0.008599 | 0.008599 | 0.008599 | 0.0 | 18.32 Comm | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003462 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30721 -415.13996 -415.13996 168.59043 104.75664 26.281376 374.73327 -415.13996 0 30724 -415.14008 -415.14008 48.952982 58.762002 57.460929 30.636016 -415.14008 0 Loop time of 0.0239961 on 1 procs for 3 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139963534 -415.140081646 -415.140081646 Force two-norm initial, final = 0.482077 0.149357 Force max component initial, final = 0.451962 0.0708901 Final line search alpha, max atom move = 4.34518e-07 3.0803e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018133 | 0.018133 | 0.018133 | 0.0 | 75.57 Neigh | 0.003155 | 0.003155 | 0.003155 | 0.0 | 13.15 Comm | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001861 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30724 -415.13769 -415.13769 147.45912 76.539921 92.205825 273.63162 -415.13769 0 30725 -415.13769 -415.13769 147.45912 76.539921 92.205825 273.63162 -415.13769 0 Loop time of 0.0198979 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137690931 -415.137690931 -415.137690931 Force two-norm initial, final = 0.38356 0.38356 Force max component initial, final = 0.330082 0.330082 Final line search alpha, max atom move = 5.77841e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016391 | 0.016391 | 0.016391 | 0.0 | 82.38 Neigh | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 5.65 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001769 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30725 -415.14 -415.14 219.07006 111.30419 85.014893 460.8911 -415.14 0 30736 -415.14458 -415.14458 39.613732 -14.55931 1.7990356 131.60147 -415.14458 0 Loop time of 0.046252 on 1 procs for 11 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139998219 -415.144580604 -415.144580604 Force two-norm initial, final = 0.6006 0.209881 Force max component initial, final = 0.555973 0.15874 Final line search alpha, max atom move = 2.18654e-07 3.47092e-08 Iterations, force evaluations = 11 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032235 | 0.032235 | 0.032235 | 0.0 | 69.69 Neigh | 0.0088387 | 0.0088387 | 0.0088387 | 0.0 | 19.11 Comm | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.12 Other | | 0.003505 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30736 -415.15197 -415.15197 66.945783 21.56212 -47.02443 226.29966 -415.15197 0 30737 -415.15197 -415.15197 66.945783 21.56212 -47.02443 226.29966 -415.15197 0 Loop time of 0.0168891 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151968264 -415.151968264 -415.151968264 Force two-norm initial, final = 0.31039 0.31039 Force max component initial, final = 0.273068 0.273068 Final line search alpha, max atom move = 6.98488e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013947 | 0.013947 | 0.013947 | 0.0 | 82.58 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 6.62 Comm | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001295 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30737 -415.1623 -415.1623 51.678047 33.958801 -132.73049 253.80583 -415.1623 0 30740 -415.16236 -415.16236 71.664521 68.932314 41.549685 104.51156 -415.16236 0 Loop time of 0.023705 on 1 procs for 3 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162295203 -415.162359905 -415.162359905 Force two-norm initial, final = 0.371697 0.205112 Force max component initial, final = 0.306259 0.12607 Final line search alpha, max atom move = 2.47223e-07 3.11673e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019567 | 0.019567 | 0.019567 | 0.0 | 82.54 Neigh | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 6.05 Comm | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.001958 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30740 -415.17405 -415.17405 -2.1620644 14.00744 -73.596447 53.102814 -415.17405 0 30753 -415.17742 -415.17742 39.649426 57.085452 6.3619074 55.500918 -415.17742 0 Loop time of 0.0500579 on 1 procs for 13 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.17404859 -415.177420734 -415.177420734 Force two-norm initial, final = 0.17367 0.133583 Force max component initial, final = 0.0888051 0.0688789 Final line search alpha, max atom move = 5.53826e-07 3.8147e-08 Iterations, force evaluations = 13 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037484 | 0.037484 | 0.037484 | 0.0 | 74.88 Neigh | 0.0072331 | 0.0072331 | 0.0072331 | 0.0 | 14.45 Comm | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.11 Other | | 0.003624 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30753 -415.18895 -415.18895 -103.90699 -107.82785 -126.71111 -77.182 -415.18895 0 30755 -415.18901 -415.18901 13.755286 10.452315 -0.30744173 31.120985 -415.18901 0 Loop time of 0.0208309 on 1 procs for 2 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.18894573 -415.189012077 -415.189012077 Force two-norm initial, final = 0.238057 0.0961096 Force max component initial, final = 0.152885 0.037545 Final line search alpha, max atom move = 7.15863e-07 2.68771e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017323 | 0.017323 | 0.017323 | 0.0 | 83.16 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 5.43 Comm | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.001744 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30755 -415.19829 -415.19829 -181.59119 -265.05311 -125.92775 -153.79272 -415.19829 0 30768 -415.20013 -415.20013 7.4880527 -12.187484 14.32194 20.329702 -415.20013 0 Loop time of 0.0310299 on 1 procs for 13 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.198290414 -415.200130653 -415.200130653 Force two-norm initial, final = 0.420092 0.0540701 Force max component initial, final = 0.319753 0.024519 Final line search alpha, max atom move = 3.11163e-06 7.62939e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025144 | 0.025144 | 0.025144 | 0.0 | 81.03 Neigh | 0.0025313 | 0.0025313 | 0.0025313 | 0.0 | 8.16 Comm | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.18 Other | | 0.00237 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30768 -415.20768 -415.20768 -180.89075 -311.94336 -76.59102 -154.13789 -415.20768 0 30778 -415.20844 -415.20844 12.296528 1.4630825 19.777135 15.649366 -415.20844 0 Loop time of 0.02229 on 1 procs for 10 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207675729 -415.208439482 -415.208439482 Force two-norm initial, final = 0.437969 0.0454693 Force max component initial, final = 0.376224 0.023844 Final line search alpha, max atom move = 4.03998e-06 9.63296e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019843 | 0.019843 | 0.019843 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001807 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30778 -415.21236 -415.21236 -79.881814 -166.60355 -3.3006717 -69.741224 -415.21236 0 30780 -415.21239 -415.21239 32.780132 -24.213172 85.500912 37.052658 -415.21239 0 Loop time of 0.0210609 on 1 procs for 2 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.212357562 -415.212394906 -415.212394906 Force two-norm initial, final = 0.223444 0.126307 Force max component initial, final = 0.200882 0.103077 Final line search alpha, max atom move = 3.73481e-07 3.84974e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0185 | 0.0185 | 0.0185 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001956 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30780 -415.20959 -415.20959 97.94462 46.987842 149.47749 97.368528 -415.20959 0 30781 -415.20959 -415.20959 97.94462 46.987842 149.47749 97.368528 -415.20959 0 Loop time of 0.0200341 on 1 procs for 1 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209593581 -415.209593581 -415.209593581 Force two-norm initial, final = 0.225335 0.225335 Force max component initial, final = 0.180205 0.180205 Final line search alpha, max atom move = 2.11686e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017616 | 0.017616 | 0.017616 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001852 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30781 -415.19734 -415.19734 301.53155 322.47723 282.60815 299.50928 -415.19734 0 30782 -415.19734 -415.19734 301.53155 322.47723 282.60815 299.50928 -415.19734 0 Loop time of 0.0187931 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197344922 -415.197344922 -415.197344922 Force two-norm initial, final = 0.634597 0.634597 Force max component initial, final = 0.388768 0.388768 Final line search alpha, max atom move = 2.45307e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015571 | 0.015571 | 0.015571 | 0.0 | 82.85 Neigh | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 5.75 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001543 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30782 -415.17363 -415.17363 569.3925 669.46179 446.31003 592.40568 -415.17363 0 30789 -415.17645 -415.17645 31.242673 44.066752 17.910394 31.750873 -415.17645 0 Loop time of 0.0215089 on 1 procs for 7 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173626758 -415.176449362 -415.176449362 Force two-norm initial, final = 1.21812 0.0968401 Force max component initial, final = 0.807082 0.0531433 Final line search alpha, max atom move = 7.14668e-07 3.79798e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017712 | 0.017712 | 0.017712 | 0.0 | 82.35 Neigh | 0.001462 | 0.001462 | 0.001462 | 0.0 | 6.80 Comm | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001691 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30789 -415.14527 -415.14527 294.75117 336.48459 186.08888 361.68002 -415.14527 0 30791 -415.14528 -415.14528 75.924578 108.29346 -15.514105 134.99438 -415.14528 0 Loop time of 0.0266562 on 1 procs for 2 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145268894 -415.145276443 -415.145276443 Force two-norm initial, final = 0.650709 0.248449 Force max component initial, final = 0.436349 0.162892 Final line search alpha, max atom move = 1.17093e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021378 | 0.021378 | 0.021378 | 0.0 | 80.20 Neigh | 0.0021818 | 0.0021818 | 0.0021818 | 0.0 | 8.18 Comm | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.002268 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30791 -415.10274 -415.10274 297.37112 284.70602 133.9547 473.45263 -415.10274 0 30800 -415.11034 -415.11034 -655.6604 -625.23978 -646.44931 -695.2921 -415.11034 0 30807 -415.11253 -415.11253 122.03351 -3.0982529 247.9505 121.24827 -415.11253 0 Loop time of 0.03708 on 1 procs for 16 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.102740996 -415.112527097 -415.112527097 Force two-norm initial, final = 0.734882 0.341795 Force max component initial, final = 0.571364 0.299392 Final line search alpha, max atom move = 5.53965e-08 1.65853e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027714 | 0.027714 | 0.027714 | 0.0 | 74.74 Neigh | 0.0054963 | 0.0054963 | 0.0054963 | 0.0 | 14.82 Comm | 0.001164 | 0.001164 | 0.001164 | 0.0 | 3.14 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002655 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30807 -415.06795 -415.06795 296.83809 48.777408 385.33185 456.40501 -415.06795 0 30843 -415.07389 -415.07389 91.388919 65.440362 -29.952329 238.67872 -415.07389 0 Loop time of 0.0793011 on 1 procs for 36 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.067945904 -415.073893228 -415.073893228 Force two-norm initial, final = 0.735179 0.302033 Force max component initial, final = 0.550961 0.288199 Final line search alpha, max atom move = 7.8146e-08 2.25216e-08 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04835 | 0.04835 | 0.04835 | 0.0 | 60.97 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 28.62 Comm | 0.0030782 | 0.0030782 | 0.0030782 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005117 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30843 -415.02541 -415.02541 227.60785 10.456623 91.642737 580.7242 -415.02541 0 30864 -415.02783 -415.02783 5.0000136 3.627803 9.2086333 2.1636045 -415.02783 0 Loop time of 0.0496111 on 1 procs for 21 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.025412728 -415.027830322 -415.027830322 Force two-norm initial, final = 0.72358 0.041893 Force max component initial, final = 0.70127 0.0111251 Final line search alpha, max atom move = 6.85781e-06 7.62939e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033984 | 0.033984 | 0.033984 | 0.0 | 68.50 Neigh | 0.010277 | 0.010277 | 0.010277 | 0.0 | 20.71 Comm | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003486 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30864 -414.97632 -414.97632 114.48846 -114.49536 112.99138 344.96935 -414.97632 0 30876 -414.97827 -414.97827 53.652174 -22.751995 54.184664 129.52385 -414.97827 0 Loop time of 0.037914 on 1 procs for 12 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.976315754 -414.978267524 -414.978267524 Force two-norm initial, final = 0.475715 0.187807 Force max component initial, final = 0.416736 0.156446 Final line search alpha, max atom move = 2.72518e-07 4.26343e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027363 | 0.027363 | 0.027363 | 0.0 | 72.17 Neigh | 0.0062566 | 0.0062566 | 0.0062566 | 0.0 | 16.50 Comm | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002971 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30876 -414.92679 -414.92679 171.68643 -121.07988 142.04721 494.09195 -414.92679 0 30900 -414.93151 -414.93151 20.569752 52.961008 63.804608 -55.056359 -414.93151 0 30924 -414.9334 -414.9334 -43.832852 -42.671078 -51.948887 -36.878591 -414.9334 0 Loop time of 0.0864291 on 1 procs for 48 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.926792953 -414.933403749 -414.933403749 Force two-norm initial, final = 0.648653 0.104055 Force max component initial, final = 0.596988 0.0627933 Final line search alpha, max atom move = 1.28979e-06 8.09903e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053969 | 0.053969 | 0.053969 | 0.0 | 62.44 Neigh | 0.023367 | 0.023367 | 0.023367 | 0.0 | 27.04 Comm | 0.0032935 | 0.0032935 | 0.0032935 | 0.0 | 3.81 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.005716 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30924 -414.88871 -414.88871 129.04032 -26.114558 24.398746 388.83678 -414.88871 0 30951 -414.8932 -414.8932 39.680985 62.098953 -25.175986 82.119987 -414.8932 0 Loop time of 0.054383 on 1 procs for 27 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.888706456 -414.893203391 -414.893203391 Force two-norm initial, final = 0.498257 0.13935 Force max component initial, final = 0.470039 0.0992437 Final line search alpha, max atom move = 3.84377e-07 3.8147e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035427 | 0.035427 | 0.035427 | 0.0 | 65.14 Neigh | 0.013462 | 0.013462 | 0.013462 | 0.0 | 24.75 Comm | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.07 Other | | 0.00343 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30951 -414.85992 -414.85992 258.6212 195.37041 44.134705 536.35848 -414.85992 0 30993 -414.86908 -414.86908 12.679087 11.096761 15.044717 11.895783 -414.86908 0 Loop time of 0.0842519 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859921598 -414.869076765 -414.869076765 Force two-norm initial, final = 0.712457 0.0570438 Force max component initial, final = 0.648571 0.0182121 Final line search alpha, max atom move = 2.0946e-06 3.8147e-08 Iterations, force evaluations = 42 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054127 | 0.054127 | 0.054127 | 0.0 | 64.24 Neigh | 0.021175 | 0.021175 | 0.021175 | 0.0 | 25.13 Comm | 0.0031247 | 0.0031247 | 0.0031247 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.09 Other | | 0.005752 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 43 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30993 -414.85432 -414.85432 232.46906 187.21752 78.291069 431.89859 -414.85432 0 31000 -414.85603 -414.85603 -80.876768 -69.507057 -161.11663 -12.006617 -414.85603 0 31021 -414.85738 -414.85738 34.377429 27.398513 13.473681 62.260092 -414.85738 0 Loop time of 0.065181 on 1 procs for 28 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.854321139 -414.857381252 -414.857381252 Force two-norm initial, final = 0.58946 0.111291 Force max component initial, final = 0.522623 0.0753322 Final line search alpha, max atom move = 7.54522e-07 5.68398e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042978 | 0.042978 | 0.042978 | 0.0 | 65.94 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 23.42 Comm | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.004502 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31021 -414.85364 -414.85364 220.42934 183.70093 67.112452 410.47463 -414.85364 0 31036 -414.85662 -414.85662 4.5791247 16.72839 30.998138 -33.989153 -414.85662 0 Loop time of 0.0463431 on 1 procs for 15 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.853635964 -414.856619039 -414.856619039 Force two-norm initial, final = 0.56101 0.0927112 Force max component initial, final = 0.496901 0.0411376 Final line search alpha, max atom move = 9.27302e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029963 | 0.029963 | 0.029963 | 0.0 | 64.65 Neigh | 0.01153 | 0.01153 | 0.01153 | 0.0 | 24.88 Comm | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.00312 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31036 -414.85995 -414.85995 144.45946 139.39758 70.907665 223.07314 -414.85995 0 31037 -414.85995 -414.85995 144.45946 139.39758 70.907665 223.07314 -414.85995 0 Loop time of 0.0158479 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.859949233 -414.859949233 -414.859949233 Force two-norm initial, final = 0.346882 0.346882 Force max component initial, final = 0.270155 0.270155 Final line search alpha, max atom move = 7.0602e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013545 | 0.013545 | 0.013545 | 0.0 | 85.47 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.51 Comm | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001134 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31037 -414.86461 -414.86461 243.47253 233.60161 97.456258 399.35973 -414.86461 0 31100 -414.87924 -414.87924 5.4287708 30.589391 33.029874 -47.332952 -414.87924 0 31108 -414.87956 -414.87956 14.537095 3.7304689 3.7903243 36.09049 -414.87956 0 Loop time of 0.129405 on 1 procs for 71 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864609892 -414.879560575 -414.879560575 Force two-norm initial, final = 0.591311 0.0648439 Force max component initial, final = 0.483649 0.0437089 Final line search alpha, max atom move = 1.94083e-06 8.48316e-08 Iterations, force evaluations = 71 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081388 | 0.081388 | 0.081388 | 0.0 | 62.89 Neigh | 0.033804 | 0.033804 | 0.033804 | 0.0 | 26.12 Comm | 0.0053511 | 0.0053511 | 0.0053511 | 0.0 | 4.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.07 Other | | 0.008745 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 71 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31108 -414.88409 -414.88409 41.850476 32.301213 7.9801222 85.270092 -414.88409 0 31110 -414.8841 -414.8841 -0.12769091 -8.5054472 -26.582128 34.704502 -414.8841 0 Loop time of 0.027741 on 1 procs for 2 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.884092145 -414.88409587 -414.88409587 Force two-norm initial, final = 0.120478 0.0715475 Force max component initial, final = 0.103306 0.0420458 Final line search alpha, max atom move = 1.81454e-06 7.62939e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022347 | 0.022347 | 0.022347 | 0.0 | 80.56 Neigh | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 8.69 Comm | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.11 Other | | 0.002176 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31110 -414.88354 -414.88354 -3.2158237 -7.6072908 -31.230404 29.190223 -414.88354 0 31111 -414.88354 -414.88354 -3.2158237 -7.6072908 -31.230404 29.190223 -414.88354 0 Loop time of 0.0191181 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.883538825 -414.883538825 -414.883538825 Force two-norm initial, final = 0.0704499 0.0704499 Force max component initial, final = 0.0378382 0.0378382 Final line search alpha, max atom move = 2.01632e-06 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015792 | 0.015792 | 0.015792 | 0.0 | 82.60 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 5.50 Comm | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001686 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31111 -414.87805 -414.87805 -36.85645 -34.704295 -44.952396 -30.91266 -414.87805 0 31158 -414.87943 -414.87943 6.6163836 4.2445623 5.6388449 9.9657437 -414.87943 0 Loop time of 0.0845239 on 1 procs for 47 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.878047085 -414.879429831 -414.879429831 Force two-norm initial, final = 0.0920213 0.0285462 Force max component initial, final = 0.0544636 0.0120743 Final line search alpha, max atom move = 7.62939e-06 9.21192e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058096 | 0.058096 | 0.058096 | 0.0 | 68.73 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 19.95 Comm | 0.003108 | 0.003108 | 0.003108 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.09 Other | | 0.006374 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31158 -414.87127 -414.87127 -63.863201 -54.619325 -20.802667 -116.16761 -414.87127 0 31176 -414.87159 -414.87159 10.873318 20.934298 31.52492 -19.839265 -414.87159 0 Loop time of 0.0403461 on 1 procs for 18 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871274773 -414.871591349 -414.871591349 Force two-norm initial, final = 0.162892 0.0598741 Force max component initial, final = 0.140734 0.0381868 Final line search alpha, max atom move = 1.65379e-06 6.3153e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02762 | 0.02762 | 0.02762 | 0.0 | 68.46 Neigh | 0.0085535 | 0.0085535 | 0.0085535 | 0.0 | 21.20 Comm | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002664 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31176 -414.86411 -414.86411 -101.1264 -72.471935 -9.3516519 -221.5556 -414.86411 0 31186 -414.86468 -414.86468 23.230998 18.064246 8.6936202 42.935128 -414.86468 0 Loop time of 0.029001 on 1 procs for 10 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.864110206 -414.864678378 -414.864678378 Force two-norm initial, final = 0.290962 0.0674643 Force max component initial, final = 0.268376 0.0520142 Final line search alpha, max atom move = 2.48008e-06 1.28999e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01839 | 0.01839 | 0.01839 | 0.0 | 63.41 Neigh | 0.0077715 | 0.0077715 | 0.0077715 | 0.0 | 26.80 Comm | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001736 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31186 -414.86131 -414.86131 -130.19631 -112.97716 -45.82754 -231.78423 -414.86131 0 31194 -414.86308 -414.86308 -49.889193 -43.135529 -84.92105 -21.611001 -414.86308 0 Loop time of 0.026571 on 1 procs for 8 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.861308971 -414.863083774 -414.863083774 Force two-norm initial, final = 0.334039 0.131179 Force max component initial, final = 0.280705 0.102805 Final line search alpha, max atom move = 7.03307e-07 7.23037e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020148 | 0.020148 | 0.020148 | 0.0 | 75.83 Neigh | 0.0035698 | 0.0035698 | 0.0035698 | 0.0 | 13.44 Comm | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001941 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31194 -414.86797 -414.86797 -242.77734 -210.49434 -151.54253 -366.29515 -414.86797 0 31200 -414.87143 -414.87143 -226.43589 -187.98635 -322.68749 -168.63382 -414.87143 0 31213 -414.87287 -414.87287 46.86921 17.155079 28.665583 94.786969 -414.87287 0 Loop time of 0.048028 on 1 procs for 19 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.867972344 -414.872873718 -414.872873718 Force two-norm initial, final = 0.557319 0.13675 Force max component initial, final = 0.44351 0.114768 Final line search alpha, max atom move = 5.64042e-07 6.47342e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032025 | 0.032025 | 0.032025 | 0.0 | 66.68 Neigh | 0.010842 | 0.010842 | 0.010842 | 0.0 | 22.57 Comm | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.00337 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31213 -414.89031 -414.89031 -163.24865 -143.45054 -48.486828 -297.80858 -414.89031 0 31221 -414.893 -414.893 64.065561 89.287276 12.905872 90.003534 -414.893 0 Loop time of 0.0274479 on 1 procs for 8 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.890308283 -414.893003793 -414.893003793 Force two-norm initial, final = 0.425603 0.17663 Force max component initial, final = 0.360366 0.108913 Final line search alpha, max atom move = 3.50251e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020395 | 0.020395 | 0.020395 | 0.0 | 74.31 Neigh | 0.0042129 | 0.0042129 | 0.0042129 | 0.0 | 15.35 Comm | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.001898 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31221 -414.91913 -414.91913 -120.83033 4.2140714 -72.183649 -294.5214 -414.91913 0 31254 -414.92865 -414.92865 52.281988 64.527161 20.595368 71.723434 -414.92865 0 Loop time of 0.0717719 on 1 procs for 33 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.919125902 -414.928651459 -414.928651459 Force two-norm initial, final = 0.402365 0.136123 Force max component initial, final = 0.356239 0.086772 Final line search alpha, max atom move = 3.46714e-07 3.00851e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044256 | 0.044256 | 0.044256 | 0.0 | 61.66 Neigh | 0.019913 | 0.019913 | 0.019913 | 0.0 | 27.75 Comm | 0.0027959 | 0.0027959 | 0.0027959 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.07 Other | | 0.004759 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 42 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31254 -414.9629 -414.9629 -91.152505 95.835893 -79.43752 -289.85589 -414.9629 0 31282 -414.96847 -414.96847 39.025397 32.34076 11.686215 73.049215 -414.96847 0 Loop time of 0.0511849 on 1 procs for 28 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.962904455 -414.968466487 -414.968466487 Force two-norm initial, final = 0.406677 0.124129 Force max component initial, final = 0.350413 0.0883404 Final line search alpha, max atom move = 4.31818e-07 3.8147e-08 Iterations, force evaluations = 28 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035461 | 0.035461 | 0.035461 | 0.0 | 69.28 Neigh | 0.010255 | 0.010255 | 0.010255 | 0.0 | 20.04 Comm | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003569 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31282 -415.0032 -415.0032 -98.710212 88.119458 -106.18595 -278.06414 -415.0032 0 31300 -415.00782 -415.00782 126.66361 -44.255043 250.1387 174.10718 -415.00782 0 31352 -415.01523 -415.01523 10.434779 9.1698566 5.5560682 16.578412 -415.01523 0 Loop time of 0.11466 on 1 procs for 70 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.003198513 -415.015231943 -415.015231943 Force two-norm initial, final = 0.405369 0.0513825 Force max component initial, final = 0.336033 0.0200462 Final line search alpha, max atom move = 3.80591e-06 7.62939e-08 Iterations, force evaluations = 70 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077075 | 0.077075 | 0.077075 | 0.0 | 67.22 Neigh | 0.025143 | 0.025143 | 0.025143 | 0.0 | 21.93 Comm | 0.004169 | 0.004169 | 0.004169 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.08 Other | | 0.008153 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31352 -415.05107 -415.05107 -163.7964 4.3970937 -130.21968 -365.56662 -415.05107 0 31373 -415.05555 -415.05555 1.8387532 69.10554 -0.4880733 -63.101207 -415.05555 0 Loop time of 0.0532789 on 1 procs for 21 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.051073885 -415.055548734 -415.055548734 Force two-norm initial, final = 0.491098 0.124027 Force max component initial, final = 0.44154 0.0834113 Final line search alpha, max atom move = 4.57336e-07 3.8147e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036421 | 0.036421 | 0.036421 | 0.0 | 68.36 Neigh | 0.011067 | 0.011067 | 0.011067 | 0.0 | 20.77 Comm | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003797 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31373 -415.08808 -415.08808 -224.62876 -50.008033 -152.36765 -471.5106 -415.08808 0 31394 -415.09305 -415.09305 44.655485 40.882396 54.009209 39.074849 -415.09305 0 Loop time of 0.04761 on 1 procs for 21 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.088080518 -415.09304684 -415.09304684 Force two-norm initial, final = 0.615605 0.119314 Force max component initial, final = 0.569271 0.0651738 Final line search alpha, max atom move = 5.16715e-07 3.36763e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031628 | 0.031628 | 0.031628 | 0.0 | 66.43 Neigh | 0.010931 | 0.010931 | 0.010931 | 0.0 | 22.96 Comm | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003219 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 27 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31394 -415.12024 -415.12024 -234.63286 -204.50972 -112.50842 -386.88045 -415.12024 0 31400 -415.12451 -415.12451 -181.83472 -186.97282 -236.34467 -122.18668 -415.12451 0 31460 -415.14429 -415.14429 68.283997 120.11129 66.047539 18.693162 -415.14429 0 Loop time of 0.100646 on 1 procs for 66 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.120241514 -415.144293031 -415.144293031 Force two-norm initial, final = 0.575668 0.208018 Force max component initial, final = 0.466845 0.144736 Final line search alpha, max atom move = 2.63563e-07 3.8147e-08 Iterations, force evaluations = 66 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064955 | 0.064955 | 0.064955 | 0.0 | 64.54 Neigh | 0.025272 | 0.025272 | 0.025272 | 0.0 | 25.11 Comm | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 3.78 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.09 Other | | 0.006503 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31460 -415.17752 -415.17752 -268.40115 -233.44687 -92.369449 -479.38714 -415.17752 0 31469 -415.18027 -415.18027 61.425184 62.397197 66.317538 55.560816 -415.18027 0 Loop time of 0.0323648 on 1 procs for 9 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177523237 -415.180266763 -415.180266763 Force two-norm initial, final = 0.671234 0.151674 Force max component initial, final = 0.577883 0.0798897 Final line search alpha, max atom move = 3.11217e-07 2.4863e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023427 | 0.023427 | 0.023427 | 0.0 | 72.38 Neigh | 0.0054317 | 0.0054317 | 0.0054317 | 0.0 | 16.78 Comm | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002383 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31469 -415.2042 -415.2042 -255.31792 -320.43887 -80.103521 -365.41137 -415.2042 0 31490 -415.21083 -415.21083 20.072421 35.415806 -3.2197732 28.021231 -415.21083 0 Loop time of 0.0477171 on 1 procs for 21 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.204200593 -415.210829468 -415.210829468 Force two-norm initial, final = 0.617933 0.095582 Force max component initial, final = 0.440266 0.0426577 Final line search alpha, max atom move = 8.94258e-07 3.8147e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032681 | 0.032681 | 0.032681 | 0.0 | 68.49 Neigh | 0.0097182 | 0.0097182 | 0.0097182 | 0.0 | 20.37 Comm | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003585 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31490 -415.22639 -415.22639 -194.7516 -250.18257 -89.498519 -244.57371 -415.22639 0 31492 -415.22653 -415.22653 26.778808 -10.812284 103.69113 -12.54242 -415.22653 0 Loop time of 0.019021 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.226385159 -415.226529201 -415.226529201 Force two-norm initial, final = 0.448678 0.167947 Force max component initial, final = 0.301289 0.124842 Final line search alpha, max atom move = 3.35955e-07 4.19413e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016077 | 0.016077 | 0.016077 | 0.0 | 84.52 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 3.99 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.00163 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31492 -415.22866 -415.22866 -11.043938 -73.158618 97.793381 -57.766577 -415.22866 0 31494 -415.2287 -415.2287 55.649418 81.046051 10.447158 75.455046 -415.2287 0 Loop time of 0.0199931 on 1 procs for 2 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.228663665 -415.228695128 -415.228695128 Force two-norm initial, final = 0.202102 0.179582 Force max component initial, final = 0.117736 0.0975839 Final line search alpha, max atom move = 3.70779e-07 3.61821e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017739 | 0.017739 | 0.017739 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001707 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31494 -415.21999 -415.21999 199.70437 253.63797 93.586082 251.88905 -415.21999 0 31495 -415.21999 -415.21999 199.70437 253.63797 93.586082 251.88905 -415.21999 0 Loop time of 0.0178459 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.219988922 -415.219988922 -415.219988922 Force two-norm initial, final = 0.453474 0.453474 Force max component initial, final = 0.305334 0.305334 Final line search alpha, max atom move = 3.12338e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015225 | 0.015225 | 0.015225 | 0.0 | 85.31 Neigh | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 4.15 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.00137 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31495 -415.20389 -415.20389 454.65408 536.66788 241.95526 585.33911 -415.20389 0 31500 -415.20462 -415.20462 293.72339 336.21804 74.898346 470.05379 -415.20462 0 31516 -415.20593 -415.20593 114.26432 229.39235 17.247892 96.15273 -415.20593 0 Loop time of 0.0480621 on 1 procs for 21 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.203890847 -415.205928595 -415.205928595 Force two-norm initial, final = 1.00339 0.304401 Force max component initial, final = 0.704641 0.276234 Final line search alpha, max atom move = 8.4543e-08 2.33537e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03522 | 0.03522 | 0.03522 | 0.0 | 73.28 Neigh | 0.0075028 | 0.0075028 | 0.0075028 | 0.0 | 15.61 Comm | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 3.45 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.00361 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31516 -415.18641 -415.18641 387.18623 470.78165 191.33532 499.44173 -415.18641 0 31521 -415.1865 -415.1865 47.993692 55.313765 33.436262 55.23105 -415.1865 0 Loop time of 0.0248699 on 1 procs for 5 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186410805 -415.186503261 -415.186503261 Force two-norm initial, final = 0.863029 0.137712 Force max component initial, final = 0.601501 0.0666279 Final line search alpha, max atom move = 5.88243e-07 3.91934e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019423 | 0.019423 | 0.019423 | 0.0 | 78.10 Neigh | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 11.67 Comm | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001765 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31521 -415.18928 -415.18928 28.322149 54.055137 5.1895747 25.721736 -415.18928 0 31522 -415.18928 -415.18928 28.322149 54.055137 5.1895747 25.721736 -415.18928 0 Loop time of 0.013555 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.189280424 -415.189280424 -415.189280424 Force two-norm initial, final = 0.110961 0.110961 Force max component initial, final = 0.0651309 0.0651309 Final line search alpha, max atom move = 5.85697e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012119 | 0.012119 | 0.012119 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.11 Other | | 0.001053 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31522 -415.16889 -415.16889 270.35774 187.39918 180.89899 442.77505 -415.16889 0 31540 -415.17303 -415.17303 13.888791 57.679826 31.49258 -47.506033 -415.17303 0 Loop time of 0.042603 on 1 procs for 18 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.168886406 -415.173033971 -415.173033971 Force two-norm initial, final = 0.640863 0.115838 Force max component initial, final = 0.533498 0.0695306 Final line search alpha, max atom move = 5.07519e-07 3.52881e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02849 | 0.02849 | 0.02849 | 0.0 | 66.87 Neigh | 0.0098033 | 0.0098033 | 0.0098033 | 0.0 | 23.01 Comm | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.002716 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31540 -415.15683 -415.15683 210.32388 109.64034 180.95704 340.37427 -415.15683 0 31541 -415.15683 -415.15683 210.32388 109.64034 180.95704 340.37427 -415.15683 0 Loop time of 0.0166008 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156829968 -415.156829968 -415.156829968 Force two-norm initial, final = 0.498794 0.498794 Force max component initial, final = 0.410288 0.410288 Final line search alpha, max atom move = 4.6488e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014078 | 0.014078 | 0.014078 | 0.0 | 84.81 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.34 Comm | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001327 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31541 -415.14338 -415.14338 370.99373 116.26147 296.52658 700.19314 -415.14338 0 31550 -415.1477 -415.1477 7.7878248 62.4394 -24.701818 -14.374108 -415.1477 0 Loop time of 0.0289149 on 1 procs for 9 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143384752 -415.147697149 -415.147697149 Force two-norm initial, final = 0.944728 0.153528 Force max component initial, final = 0.844015 0.0753315 Final line search alpha, max atom move = 2.73028e-07 2.05676e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02155 | 0.02155 | 0.02155 | 0.0 | 74.53 Neigh | 0.0043001 | 0.0043001 | 0.0043001 | 0.0 | 14.87 Comm | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.002083 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31550 -415.14089 -415.14089 132.8097 69.638502 49.498354 279.29225 -415.14089 0 31551 -415.14089 -415.14089 132.8097 69.638502 49.498354 279.29225 -415.14089 0 Loop time of 0.0203412 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14089153 -415.14089153 -415.14089153 Force two-norm initial, final = 0.379171 0.379171 Force max component initial, final = 0.336866 0.336866 Final line search alpha, max atom move = 5.66203e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017218 | 0.017218 | 0.017218 | 0.0 | 84.65 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 3.34 Comm | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.14 Other | | 0.001778 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31551 -415.13853 -415.13853 232.07514 88.70844 82.166708 525.35029 -415.13853 0 31552 -415.13853 -415.13853 232.07514 88.70844 82.166708 525.35029 -415.13853 0 Loop time of 0.0240161 on 1 procs for 1 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138534978 -415.138534978 -415.138534978 Force two-norm initial, final = 0.669686 0.669686 Force max component initial, final = 0.633647 0.633647 Final line search alpha, max atom move = 1.50506e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020017 | 0.020017 | 0.020017 | 0.0 | 83.35 Neigh | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 4.30 Comm | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002203 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31552 -415.14087 -415.14087 304.0502 124.42078 72.42151 715.3083 -415.14087 0 31575 -415.14856 -415.14856 121.09924 129.86469 154.53268 78.900344 -415.14856 0 Loop time of 0.0589759 on 1 procs for 23 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140870266 -415.148561254 -415.148561254 Force two-norm initial, final = 0.898243 0.274037 Force max component initial, final = 0.862764 0.186536 Final line search alpha, max atom move = 7.60844e-08 1.41925e-08 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037215 | 0.037215 | 0.037215 | 0.0 | 63.10 Neigh | 0.015493 | 0.015493 | 0.015493 | 0.0 | 26.27 Comm | 0.0022442 | 0.0022442 | 0.0022442 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.003984 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 34 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31575 -415.15607 -415.15607 146.15849 165.03717 103.05975 170.37854 -415.15607 0 31576 -415.15607 -415.15607 146.15849 165.03717 103.05975 170.37854 -415.15607 0 Loop time of 0.019531 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156069725 -415.156069725 -415.156069725 Force two-norm initial, final = 0.325537 0.325537 Force max component initial, final = 0.205567 0.205567 Final line search alpha, max atom move = 9.27849e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016316 | 0.016316 | 0.016316 | 0.0 | 83.54 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 5.00 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001617 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31576 -415.16636 -415.16636 126.80666 173.10869 13.861939 193.44936 -415.16636 0 31578 -415.16636 -415.16636 126.75085 173.0483 13.816866 193.38739 -415.16636 0 Loop time of 0.0386579 on 1 procs for 2 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.166362315 -415.166362333 -415.166362333 Force two-norm initial, final = 0.331199 0.331098 Force max component initial, final = 0.233402 0.233328 Final line search alpha, max atom move = 8.17455e-08 1.90735e-08 Iterations, force evaluations = 2 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032073 | 0.032073 | 0.032073 | 0.0 | 82.97 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 5.62 Comm | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.003214 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31578 -415.17778 -415.17778 47.284403 110.03772 -105.31714 137.13263 -415.17778 0 31581 -415.17786 -415.17786 89.761726 86.828891 100.75915 81.69714 -415.17786 0 Loop time of 0.0277178 on 1 procs for 3 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177778055 -415.177860232 -415.177860232 Force two-norm initial, final = 0.280254 0.228821 Force max component initial, final = 0.165455 0.121602 Final line search alpha, max atom move = 1.31684e-07 1.6013e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02232 | 0.02232 | 0.02232 | 0.0 | 80.53 Neigh | 0.00214 | 0.00214 | 0.00214 | 0.0 | 7.72 Comm | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002362 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31581 -415.1884 -415.1884 -57.836329 -88.156303 -33.192665 -52.160019 -415.1884 0 31592 -415.19158 -415.19158 65.757655 50.106282 41.717797 105.44889 -415.19158 0 Loop time of 0.0298212 on 1 procs for 11 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188402662 -415.191575933 -415.191575933 Force two-norm initial, final = 0.219148 0.160571 Force max component initial, final = 0.106358 0.127211 Final line search alpha, max atom move = 4.33232e-07 5.5112e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024102 | 0.024102 | 0.024102 | 0.0 | 80.82 Neigh | 0.0024018 | 0.0024018 | 0.0024018 | 0.0 | 8.05 Comm | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002347 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31592 -415.20105 -415.20105 -132.99548 -232.03086 -88.200484 -78.755094 -415.20105 0 31600 -415.20204 -415.20204 84.483515 142.36558 54.621633 56.463331 -415.20204 0 Loop time of 0.02598 on 1 procs for 8 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.201054854 -415.202036452 -415.202036452 Force two-norm initial, final = 0.331318 0.202259 Force max component initial, final = 0.279885 0.17175 Final line search alpha, max atom move = 2.22108e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021039 | 0.021039 | 0.021039 | 0.0 | 80.98 Neigh | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 8.39 Comm | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001943 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31600 -415.20944 -415.20944 -104.0937 -157.97154 -38.016511 -116.29306 -415.20944 0 31614 -415.21027 -415.21027 92.415889 30.563486 151.41625 95.267933 -415.21027 0 Loop time of 0.031594 on 1 procs for 14 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209444308 -415.210265292 -415.210265292 Force two-norm initial, final = 0.252053 0.220556 Force max component initial, final = 0.190495 0.182558 Final line search alpha, max atom move = 1.32146e-07 2.41244e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02555 | 0.02555 | 0.02555 | 0.0 | 80.87 Neigh | 0.0025792 | 0.0025792 | 0.0025792 | 0.0 | 8.16 Comm | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002444 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15483 ave 15483 max 15483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15483 Ave neighs/atom = 133.474 Neighbor list builds = 6 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31614 -415.2136 -415.2136 8.7621671 -123.99908 131.085 19.200579 -415.2136 0 31615 -415.2136 -415.2136 8.7621671 -123.99908 131.085 19.200579 -415.2136 0 Loop time of 0.0194552 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213596866 -415.213596866 -415.213596866 Force two-norm initial, final = 0.221659 0.221659 Force max component initial, final = 0.158032 0.158032 Final line search alpha, max atom move = 2.41388e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017163 | 0.017163 | 0.017163 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001728 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31615 -415.20972 -415.20972 88.2921 -31.540952 202.04658 94.370676 -415.20972 0 31616 -415.20972 -415.20972 88.2921 -31.540952 202.04658 94.370676 -415.20972 0 Loop time of 0.01618 on 1 procs for 1 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209715376 -415.209715376 -415.209715376 Force two-norm initial, final = 0.272916 0.272916 Force max component initial, final = 0.243581 0.243581 Final line search alpha, max atom move = 1.56609e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014386 | 0.014386 | 0.014386 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001364 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31616 -415.1959 -415.1959 305.21738 261.86281 344.01422 309.7751 -415.1959 0 31617 -415.1959 -415.1959 305.21738 261.86281 344.01422 309.7751 -415.1959 0 Loop time of 0.023808 on 1 procs for 1 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.195902693 -415.195902693 -415.195902693 Force two-norm initial, final = 0.647811 0.647811 Force max component initial, final = 0.414733 0.414733 Final line search alpha, max atom move = 2.29949e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020071 | 0.020071 | 0.020071 | 0.0 | 84.30 Neigh | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 3.75 Comm | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.002128 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31617 -415.17032 -415.17032 581.1613 614.52859 515.62193 613.33337 -415.17032 0 31631 -415.17496 -415.17496 15.447065 26.079726 -14.3391 34.600568 -415.17496 0 Loop time of 0.031667 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170324629 -415.174955741 -415.174955741 Force two-norm initial, final = 1.2353 0.0795301 Force max component initial, final = 0.740856 0.0417383 Final line search alpha, max atom move = 9.5201e-07 3.97353e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022305 | 0.022305 | 0.022305 | 0.0 | 70.43 Neigh | 0.0062742 | 0.0062742 | 0.0062742 | 0.0 | 19.81 Comm | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002001 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31631 -415.14225 -415.14225 284.32757 315.7662 161.99487 375.22164 -415.14225 0 31639 -415.14493 -415.14493 48.407314 63.501337 25.445711 56.274895 -415.14493 0 Loop time of 0.0291679 on 1 procs for 8 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.142248113 -415.144932243 -415.144932243 Force two-norm initial, final = 0.647534 0.13947 Force max component initial, final = 0.452699 0.0766307 Final line search alpha, max atom move = 3.06414e-07 2.34807e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023708 | 0.023708 | 0.023708 | 0.0 | 81.28 Neigh | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 7.46 Comm | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002366 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31639 -415.10549 -415.10549 272.23353 232.86604 185.4009 398.43365 -415.10549 0 31640 -415.10549 -415.10549 272.23353 232.86604 185.4009 398.43365 -415.10549 0 Loop time of 0.0222771 on 1 procs for 1 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.10549114 -415.10549114 -415.10549114 Force two-norm initial, final = 0.617264 0.617264 Force max component initial, final = 0.480871 0.480871 Final line search alpha, max atom move = 1.98322e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018635 | 0.018635 | 0.018635 | 0.0 | 83.65 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 5.08 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.001805 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31640 -415.05559 -415.05559 443.1211 272.52154 322.46684 734.37492 -415.05559 0 31658 -415.06742 -415.06742 109.35158 158.9062 107.14066 62.007883 -415.06742 0 Loop time of 0.0501289 on 1 procs for 18 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.055585774 -415.067422329 -415.067422329 Force two-norm initial, final = 1.05737 0.263601 Force max component initial, final = 0.88632 0.19195 Final line search alpha, max atom move = 1.48885e-07 2.85786e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033185 | 0.033185 | 0.033185 | 0.0 | 66.20 Neigh | 0.011526 | 0.011526 | 0.011526 | 0.0 | 22.99 Comm | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.10 Other | | 0.003594 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31658 -415.01789 -415.01789 239.91256 95.619335 230.57119 393.54714 -415.01789 0 31670 -415.02161 -415.02161 35.06906 37.837775 38.052203 29.317201 -415.02161 0 Loop time of 0.037864 on 1 procs for 12 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.017892117 -415.02161038 -415.02161038 Force two-norm initial, final = 0.577331 0.0994969 Force max component initial, final = 0.475244 0.0459604 Final line search alpha, max atom move = 7.62335e-07 3.50372e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02589 | 0.02589 | 0.02589 | 0.0 | 68.38 Neigh | 0.007797 | 0.007797 | 0.007797 | 0.0 | 20.59 Comm | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002807 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31670 -414.9684 -414.9684 142.10652 -86.444343 143.36322 369.40069 -414.9684 0 31700 -414.97599 -414.97599 45.421208 7.7886309 54.901989 73.573005 -414.97599 0 31705 -414.97645 -414.97645 29.757115 131.22554 -6.3505637 -35.603628 -414.97645 0 Loop time of 0.064796 on 1 procs for 35 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.968404668 -414.976448143 -414.976448143 Force two-norm initial, final = 0.513721 0.168657 Force max component initial, final = 0.446236 0.158667 Final line search alpha, max atom move = 2.40422e-07 3.8147e-08 Iterations, force evaluations = 35 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045994 | 0.045994 | 0.045994 | 0.0 | 70.98 Neigh | 0.011682 | 0.011682 | 0.011682 | 0.0 | 18.03 Comm | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 3.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.11 Other | | 0.004803 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31705 -414.92653 -414.92653 157.57134 43.702533 82.39844 346.61306 -414.92653 0 31721 -414.92881 -414.92881 32.168009 24.23012 27.69113 44.582777 -414.92881 0 Loop time of 0.0401311 on 1 procs for 16 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.926528519 -414.928809121 -414.928809121 Force two-norm initial, final = 0.451176 0.0926463 Force max component initial, final = 0.418844 0.053864 Final line search alpha, max atom move = 6.98207e-07 3.76082e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026845 | 0.026845 | 0.026845 | 0.0 | 66.89 Neigh | 0.0090272 | 0.0090272 | 0.0090272 | 0.0 | 22.49 Comm | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002783 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31721 -414.88324 -414.88324 205.19227 41.64034 103.77779 470.15867 -414.88324 0 31749 -414.8899 -414.8899 9.0127085 -19.394723 38.857909 7.5749388 -414.8899 0 Loop time of 0.058635 on 1 procs for 28 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.883235544 -414.88989797 -414.88989797 Force two-norm initial, final = 0.6123 0.0741425 Force max component initial, final = 0.56829 0.0469999 Final line search alpha, max atom move = 1.62328e-06 7.62939e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039154 | 0.039154 | 0.039154 | 0.0 | 66.78 Neigh | 0.013316 | 0.013316 | 0.013316 | 0.0 | 22.71 Comm | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.004028 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31749 -414.85752 -414.85752 229.82797 118.82781 107.85226 462.80383 -414.85752 0 31772 -414.86307 -414.86307 55.719049 93.926123 51.030504 22.200521 -414.86307 0 Loop time of 0.0525348 on 1 procs for 23 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.8575162 -414.863072453 -414.863072453 Force two-norm initial, final = 0.61392 0.156037 Force max component initial, final = 0.55968 0.113653 Final line search alpha, max atom move = 3.6603e-07 4.16005e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031849 | 0.031849 | 0.031849 | 0.0 | 60.63 Neigh | 0.01537 | 0.01537 | 0.01537 | 0.0 | 29.26 Comm | 0.002001 | 0.002001 | 0.002001 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003276 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31772 -414.84533 -414.84533 279.81641 272.64363 114.66501 452.14059 -414.84533 0 31800 -414.85381 -414.85381 4.1087393 -28.785137 16.968597 24.142759 -414.85381 0 31860 -414.86436 -414.86436 5.3203841 21.535876 -1.6817079 -3.8930154 -414.86436 0 Loop time of 0.144559 on 1 procs for 88 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.845325725 -414.864360318 -414.864360318 Force two-norm initial, final = 0.669617 0.0347941 Force max component initial, final = 0.547041 0.026069 Final line search alpha, max atom move = 5.85324e-06 1.52588e-07 Iterations, force evaluations = 88 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094507 | 0.094507 | 0.094507 | 0.0 | 65.38 Neigh | 0.034635 | 0.034635 | 0.034635 | 0.0 | 23.96 Comm | 0.0052335 | 0.0052335 | 0.0052335 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.08 Other | | 0.01005 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31860 -414.86378 -414.86378 178.98065 167.12323 48.917798 320.90091 -414.86378 0 31861 -414.86378 -414.86378 178.98065 167.12323 48.917798 320.90091 -414.86378 0 Loop time of 0.0155709 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863783851 -414.863783851 -414.863783851 Force two-norm initial, final = 0.451776 0.451776 Force max component initial, final = 0.388513 0.388513 Final line search alpha, max atom move = 4.90936e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013226 | 0.013226 | 0.013226 | 0.0 | 84.94 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 4.62 Comm | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001135 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31861 -414.8674 -414.8674 318.10504 289.81473 89.105644 575.39475 -414.8674 0 31870 -414.86743 -414.86743 249.94079 220.64582 31.891292 497.28527 -414.86743 0 Loop time of 0.0405848 on 1 procs for 9 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86740373 -414.867428117 -414.867428117 Force two-norm initial, final = 0.804108 0.679654 Force max component initial, final = 0.696627 0.602082 Final line search alpha, max atom move = 1.58396e-08 9.53674e-09 Iterations, force evaluations = 9 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028718 | 0.028718 | 0.028718 | 0.0 | 70.76 Neigh | 0.0076113 | 0.0076113 | 0.0076113 | 0.0 | 18.75 Comm | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002831 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31870 -414.8722 -414.8722 347.42633 313.81667 58.383694 670.07862 -414.8722 0 31873 -414.87227 -414.87227 203.47395 168.33173 -58.721182 500.81131 -414.87227 0 Loop time of 0.0231631 on 1 procs for 3 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.872200634 -414.872267033 -414.872267033 Force two-norm initial, final = 0.923089 0.677326 Force max component initial, final = 0.811334 0.606426 Final line search alpha, max atom move = 1.57261e-08 9.53674e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018196 | 0.018196 | 0.018196 | 0.0 | 78.55 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 10.86 Comm | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001684 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31873 -414.87523 -414.87523 250.33586 218.01108 -49.087276 582.08376 -414.87523 0 31875 -414.87525 -414.87525 174.59888 142.02859 -103.84557 485.6136 -414.87525 0 Loop time of 0.024333 on 1 procs for 2 steps with 116 atoms 115.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.875234033 -414.87525293 -414.87525293 Force two-norm initial, final = 0.79035 0.667589 Force max component initial, final = 0.704926 0.588111 Final line search alpha, max atom move = 1.62159e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019515 | 0.019515 | 0.019515 | 0.0 | 80.20 Neigh | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 8.70 Comm | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001936 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31875 -414.87459 -414.87459 164.98454 138.10604 -112.48568 469.33327 -414.87459 0 31876 -414.87459 -414.87459 164.98454 138.10604 -112.48568 469.33327 -414.87459 0 Loop time of 0.017606 on 1 procs for 1 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.874590429 -414.874590429 -414.874590429 Force two-norm initial, final = 0.649554 0.649554 Force max component initial, final = 0.56844 0.56844 Final line search alpha, max atom move = 1.67771e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014671 | 0.014671 | 0.014671 | 0.0 | 83.33 Neigh | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 5.93 Comm | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.00135 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31876 -414.87057 -414.87057 101.2011 82.872949 -138.73415 359.4645 -414.87057 0 31877 -414.87057 -414.87057 101.2011 82.872949 -138.73415 359.4645 -414.87057 0 Loop time of 0.019366 on 1 procs for 1 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.870573569 -414.870573569 -414.870573569 Force two-norm initial, final = 0.516612 0.516612 Force max component initial, final = 0.435371 0.435371 Final line search alpha, max atom move = 4.38098e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016042 | 0.016042 | 0.016042 | 0.0 | 82.83 Neigh | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 5.63 Comm | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.0016 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31877 -414.86538 -414.86538 -8.7773663 -12.201888 -180.57604 166.44582 -414.86538 0 31879 -414.8654 -414.8654 59.793552 61.178369 90.815162 27.387126 -414.8654 0 Loop time of 0.019722 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.865376252 -414.865404669 -414.865404669 Force two-norm initial, final = 0.330313 0.196246 Force max component initial, final = 0.218707 0.110028 Final line search alpha, max atom move = 1.88308e-07 2.07192e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016152 | 0.016152 | 0.016152 | 0.0 | 81.90 Neigh | 0.001425 | 0.001425 | 0.001425 | 0.0 | 7.23 Comm | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001528 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31879 -414.8619 -414.8619 -86.280075 -61.696849 37.185336 -234.32871 -414.8619 0 31884 -414.86209 -414.86209 69.757896 74.600014 80.378757 54.294917 -414.86209 0 Loop time of 0.0218379 on 1 procs for 5 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.86190415 -414.862086038 -414.862086038 Force two-norm initial, final = 0.304522 0.162196 Force max component initial, final = 0.283795 0.0973108 Final line search alpha, max atom move = 2.60186e-07 2.53189e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016737 | 0.016737 | 0.016737 | 0.0 | 76.64 Neigh | 0.0028808 | 0.0028808 | 0.0028808 | 0.0 | 13.19 Comm | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001492 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31884 -414.86325 -414.86325 -107.68581 -74.258321 17.583832 -266.38295 -414.86325 0 31889 -414.8634 -414.8634 30.682258 32.236025 30.55632 29.254429 -414.8634 0 Loop time of 0.0260031 on 1 procs for 5 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.863248848 -414.863398661 -414.863398661 Force two-norm initial, final = 0.337967 0.0759515 Force max component initial, final = 0.322541 0.0390239 Final line search alpha, max atom move = 1.20319e-06 4.69531e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01955 | 0.01955 | 0.01955 | 0.0 | 75.18 Neigh | 0.0035069 | 0.0035069 | 0.0035069 | 0.0 | 13.49 Comm | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.002039 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31889 -414.87122 -414.87122 -170.13099 -137.15677 -38.631015 -334.60518 -414.87122 0 31900 -414.87383 -414.87383 298.95712 317.1676 175.4929 404.21085 -414.87383 0 31904 -414.87432 -414.87432 68.135623 80.074796 32.197892 92.134182 -414.87432 0 Loop time of 0.0394161 on 1 procs for 15 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.871220801 -414.874324299 -414.874324299 Force two-norm initial, final = 0.462664 0.164616 Force max component initial, final = 0.405061 0.11154 Final line search alpha, max atom move = 2.7639e-07 3.08286e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027915 | 0.027915 | 0.027915 | 0.0 | 70.82 Neigh | 0.0072782 | 0.0072782 | 0.0072782 | 0.0 | 18.47 Comm | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 3.46 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.11 Other | | 0.002791 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31904 -414.89385 -414.89385 -142.59916 -73.140606 -46.219726 -308.43715 -414.89385 0 31935 -414.89872 -414.89872 15.596196 24.684836 -13.789154 35.892906 -414.89872 0 Loop time of 0.064187 on 1 procs for 31 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.893847216 -414.898715126 -414.898715126 Force two-norm initial, final = 0.417686 0.0675265 Force max component initial, final = 0.373193 0.0434364 Final line search alpha, max atom move = 1.91141e-06 8.30247e-08 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042757 | 0.042757 | 0.042757 | 0.0 | 66.61 Neigh | 0.014347 | 0.014347 | 0.014347 | 0.0 | 22.35 Comm | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.16 Other | | 0.004575 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31935 -414.92923 -414.92923 -164.23202 -32.43126 -102.3521 -357.91271 -414.92923 0 31951 -414.93288 -414.93288 33.214214 -6.5388131 15.225599 90.955855 -414.93288 0 Loop time of 0.0411608 on 1 procs for 16 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.92923424 -414.932877214 -414.932877214 Force two-norm initial, final = 0.470313 0.139999 Force max component initial, final = 0.432863 0.110033 Final line search alpha, max atom move = 3.46687e-07 3.8147e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030445 | 0.030445 | 0.030445 | 0.0 | 73.97 Neigh | 0.0060983 | 0.0060983 | 0.0060983 | 0.0 | 14.82 Comm | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.003227 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31951 -414.96782 -414.96782 -109.30894 32.273296 -87.156513 -273.0436 -414.96782 0 31977 -414.97268 -414.97268 12.120674 34.718796 2.1046774 -0.46145172 -414.97268 0 Loop time of 0.062922 on 1 procs for 26 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.967821439 -414.972682765 -414.972682765 Force two-norm initial, final = 0.389906 0.0919568 Force max component initial, final = 0.330074 0.0419478 Final line search alpha, max atom move = 9.09392e-07 3.8147e-08 Iterations, force evaluations = 26 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047363 | 0.047363 | 0.047363 | 0.0 | 75.27 Neigh | 0.0082874 | 0.0082874 | 0.0082874 | 0.0 | 13.17 Comm | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.005054 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31977 -415.00746 -415.00746 -127.92919 89.664099 -118.99597 -354.4557 -415.00746 0 31988 -415.01061 -415.01061 37.488736 46.199597 40.036182 26.230429 -415.01061 0 Loop time of 0.033128 on 1 procs for 11 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.007464026 -415.010610804 -415.010610804 Force two-norm initial, final = 0.493821 0.123754 Force max component initial, final = 0.428351 0.0557937 Final line search alpha, max atom move = 6.83715e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024226 | 0.024226 | 0.024226 | 0.0 | 73.13 Neigh | 0.0052383 | 0.0052383 | 0.0052383 | 0.0 | 15.81 Comm | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.00252 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31988 -415.04055 -415.04055 -135.13153 29.448238 -101.07567 -333.76717 -415.04055 0 32000 -415.05041 -415.05041 166.56343 90.570083 182.69312 226.42708 -415.05041 0 32026 -415.05595 -415.05595 62.548284 50.688381 97.044905 39.911565 -415.05595 0 Loop time of 0.0625951 on 1 procs for 38 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.040551707 -415.055952109 -415.055952109 Force two-norm initial, final = 0.460383 0.153224 Force max component initial, final = 0.403224 0.117176 Final line search alpha, max atom move = 4.15738e-07 4.87145e-08 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041182 | 0.041182 | 0.041182 | 0.0 | 65.79 Neigh | 0.015063 | 0.015063 | 0.015063 | 0.0 | 24.06 Comm | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 3.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.003945 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32026 -415.08656 -415.08656 -167.60771 -76.358968 -62.359908 -364.10426 -415.08656 0 32053 -415.09725 -415.09725 56.526118 -8.6193923 98.775056 79.422692 -415.09725 0 Loop time of 0.054631 on 1 procs for 27 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.086560765 -415.097251614 -415.097251614 Force two-norm initial, final = 0.479921 0.178517 Force max component initial, final = 0.439582 0.119168 Final line search alpha, max atom move = 1.97804e-07 2.35719e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033701 | 0.033701 | 0.033701 | 0.0 | 61.69 Neigh | 0.015394 | 0.015394 | 0.015394 | 0.0 | 28.18 Comm | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003383 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32053 -415.12668 -415.12668 -235.22787 -262.93566 -73.149496 -369.59844 -415.12668 0 32079 -415.14084 -415.14084 -52.017107 -61.81528 -53.247969 -40.988072 -415.14084 0 Loop time of 0.045789 on 1 procs for 26 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126676741 -415.14084355 -415.14084355 Force two-norm initial, final = 0.588433 0.146523 Force max component initial, final = 0.445922 0.0745081 Final line search alpha, max atom move = 5.96341e-07 4.44322e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03388 | 0.03388 | 0.03388 | 0.0 | 73.99 Neigh | 0.0071187 | 0.0071187 | 0.0071187 | 0.0 | 15.55 Comm | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.003219 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32079 -415.17405 -415.17405 -396.52707 -424.10344 -220.76861 -544.70915 -415.17405 0 32100 -415.17832 -415.17832 -377.57893 -470.50305 -167.03662 -495.19714 -415.17832 0 32116 -415.18051 -415.18051 13.775806 92.927264 -104.6723 53.072453 -415.18051 0 Loop time of 0.0690999 on 1 procs for 37 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.17404761 -415.180512279 -415.180512279 Force two-norm initial, final = 0.884942 0.205161 Force max component initial, final = 0.656733 0.126062 Final line search alpha, max atom move = 1.51302e-07 1.90735e-08 Iterations, force evaluations = 37 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049699 | 0.049699 | 0.049699 | 0.0 | 71.92 Neigh | 0.011953 | 0.011953 | 0.011953 | 0.0 | 17.30 Comm | 0.002315 | 0.002315 | 0.002315 | 0.0 | 3.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.00506 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32116 -415.20514 -415.20514 -308.36764 -293.98213 -256.80888 -374.3119 -415.20514 0 32123 -415.20841 -415.20841 35.445588 92.953898 44.675227 -31.292363 -415.20841 0 Loop time of 0.0300429 on 1 procs for 7 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205137142 -415.208408431 -415.208408431 Force two-norm initial, final = 0.679655 0.162064 Force max component initial, final = 0.450995 0.111961 Final line search alpha, max atom move = 3.83899e-07 4.29817e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021693 | 0.021693 | 0.021693 | 0.0 | 72.21 Neigh | 0.004539 | 0.004539 | 0.004539 | 0.0 | 15.11 Comm | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002768 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32123 -415.22288 -415.22288 -175.40908 -186.57729 -46.659647 -292.99031 -415.22288 0 32125 -415.22297 -415.22297 50.522119 44.719702 140.91847 -34.07181 -415.22297 0 Loop time of 0.0166068 on 1 procs for 2 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.222875577 -415.222970501 -415.222970501 Force two-norm initial, final = 0.44092 0.223056 Force max component initial, final = 0.352837 0.169656 Final line search alpha, max atom move = 2.41547e-07 4.09799e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013866 | 0.013866 | 0.013866 | 0.0 | 83.50 Neigh | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 5.55 Comm | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001309 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32125 -415.22469 -415.22469 22.194657 -0.8559714 136.25479 -68.814848 -415.22469 0 32126 -415.22469 -415.22469 22.194657 -0.8559714 136.25479 -68.814848 -415.22469 0 Loop time of 0.018579 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.224692092 -415.224692092 -415.224692092 Force two-norm initial, final = 0.227905 0.227905 Force max component initial, final = 0.164037 0.164037 Final line search alpha, max atom move = 2.32551e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016462 | 0.016462 | 0.016462 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001612 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32126 -415.21634 -415.21634 179.58374 192.56547 225.01625 121.16949 -415.21634 0 32144 -415.21636 -415.21636 97.420364 108.12879 137.8261 46.3062 -415.21636 0 Loop time of 0.0439558 on 1 procs for 18 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.216343367 -415.216357283 -415.216357283 Force two-norm initial, final = 0.399137 0.241783 Force max component initial, final = 0.270897 0.165939 Final line search alpha, max atom move = 0.0150658 0.0025 Iterations, force evaluations = 18 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038306 | 0.038306 | 0.038306 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.12 Other | | 0.004351 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32144 -415.20121 -415.20121 360.81009 402.26185 292.52442 387.64399 -415.20121 0 32146 -415.20122 -415.20122 115.00717 147.4281 57.039051 140.55436 -415.20122 0 Loop time of 0.026572 on 1 procs for 2 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.201214975 -415.201221272 -415.201221272 Force two-norm initial, final = 0.766503 0.275475 Force max component initial, final = 0.484335 0.177544 Final line search alpha, max atom move = 1.07429e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021317 | 0.021317 | 0.021317 | 0.0 | 80.22 Neigh | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 7.94 Comm | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002316 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32146 -415.18248 -415.18248 390.91601 388.97545 238.42718 545.3454 -415.18248 0 32154 -415.18482 -415.18482 52.959971 105.37225 38.829884 14.677778 -415.18482 0 Loop time of 0.0334249 on 1 procs for 8 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.182477484 -415.184822659 -415.184822659 Force two-norm initial, final = 0.87297 0.152656 Force max component initial, final = 0.656827 0.12696 Final line search alpha, max atom move = 2.52504e-07 3.20578e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023372 | 0.023372 | 0.023372 | 0.0 | 69.92 Neigh | 0.0064616 | 0.0064616 | 0.0064616 | 0.0 | 19.33 Comm | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002422 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 11 All done Total wall time: 0:01:36 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 0 0) to (4.96044 2.86391 135.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61392 5.72782 7.01512 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -414.67824 -414.67824 1832.298 632.44039 632.44039 4232.0133 -414.67824 0 21 -415.02004 -415.02004 -20.067074 33.541932 33.541932 -127.28509 -415.02004 0 Loop time of 0.0465481 on 1 procs for 21 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.67823677 -415.020044122 -415.020044122 Force two-norm initial, final = 5.63251 0.324284 Force max component initial, final = 5.0893 0.152793 Final line search alpha, max atom move = 6.24163e-08 9.53674e-09 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030987 | 0.030987 | 0.030987 | 0.0 | 66.57 Neigh | 0.010313 | 0.010313 | 0.010313 | 0.0 | 22.16 Comm | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003498 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15518 ave 15518 max 15518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15518 Ave neighs/atom = 133.776 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -415.06239 -415.06239 -936.87359 -658.84829 -634.69257 -1517.0799 -415.06239 0 51 -415.24385 -415.24385 44.989836 37.631792 34.82755 62.510166 -415.24385 0 Loop time of 0.0623448 on 1 procs for 30 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062390607 -415.243851148 -415.243851148 Force two-norm initial, final = 2.39459 0.18577 Force max component initial, final = 1.83091 0.0754876 Final line search alpha, max atom move = 2.5267e-07 1.90735e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038984 | 0.038984 | 0.038984 | 0.0 | 62.53 Neigh | 0.016945 | 0.016945 | 0.016945 | 0.0 | 27.18 Comm | 0.0024223 | 0.0024223 | 0.0024223 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003994 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -415.24365 -415.24365 48.200495 35.185588 43.049021 66.366875 -415.24365 0 52 -415.24365 -415.24365 48.200495 35.185588 43.049021 66.366875 -415.24365 0 Loop time of 0.018033 on 1 procs for 1 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.243651136 -415.243651136 -415.243651136 Force two-norm initial, final = 0.188464 0.188464 Force max component initial, final = 0.0798815 0.0798815 Final line search alpha, max atom move = 2.38772e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015053 | 0.015053 | 0.015053 | 0.0 | 83.47 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 6.06 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001373 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -415.24302 -415.24302 55.212255 38.952103 52.021245 74.663416 -415.24302 0 53 -415.24302 -415.24302 55.212255 38.952103 52.021245 74.663416 -415.24302 0 Loop time of 0.0176542 on 1 procs for 1 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.243015772 -415.243015772 -415.243015772 Force two-norm initial, final = 0.197145 0.197145 Force max component initial, final = 0.0898675 0.0898675 Final line search alpha, max atom move = 2.1224e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014801 | 0.014801 | 0.014801 | 0.0 | 83.84 Neigh | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 5.09 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001444 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -415.24196 -415.24196 67.471726 49.329541 63.550244 89.535394 -415.24196 0 55 -415.24196 -415.24196 15.671828 0.29114854 12.249415 34.47492 -415.24196 0 Loop time of 0.0195699 on 1 procs for 2 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.241959732 -415.241962582 -415.241962582 Force two-norm initial, final = 0.213808 0.162993 Force max component initial, final = 0.107768 0.0621546 Final line search alpha, max atom move = 4.59638e-07 2.85686e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01609 | 0.01609 | 0.01609 | 0.0 | 82.22 Neigh | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 7.41 Comm | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001449 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 -415.24051 -415.24051 32.616637 16.11595 26.021398 55.712564 -415.24051 0 56 -415.24051 -415.24051 32.616637 16.11595 26.021398 55.712564 -415.24051 0 Loop time of 0.0164609 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.240511782 -415.240511782 -415.240511782 Force two-norm initial, final = 0.174984 0.174984 Force max component initial, final = 0.0670621 0.0670621 Final line search alpha, max atom move = 2.84415e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013925 | 0.013925 | 0.013925 | 0.0 | 84.60 Neigh | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 4.50 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001325 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -415.23868 -415.23868 54.018071 37.69201 42.441742 81.920461 -415.23868 0 57 -415.23868 -415.23868 54.018071 37.69201 42.441742 81.920461 -415.23868 0 Loop time of 0.014993 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.238683784 -415.238683784 -415.238683784 Force two-norm initial, final = 0.198577 0.198577 Force max component initial, final = 0.098609 0.098609 Final line search alpha, max atom move = 1.93425e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012659 | 0.012659 | 0.012659 | 0.0 | 84.43 Neigh | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 5.12 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001127 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 -415.2365 -415.2365 79.963183 64.896331 61.005765 113.98745 -415.2365 0 58 -415.2365 -415.2365 79.963183 64.896331 61.005765 113.98745 -415.2365 0 Loop time of 0.016417 on 1 procs for 1 steps with 116 atoms 121.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.236501697 -415.236501697 -415.236501697 Force two-norm initial, final = 0.236341 0.236341 Force max component initial, final = 0.137209 0.137209 Final line search alpha, max atom move = 1.39011e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013894 | 0.013894 | 0.013894 | 0.0 | 84.63 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 4.53 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001281 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -415.23399 -415.23399 109.10346 95.704831 81.067981 150.53757 -415.23399 0 59 -415.23399 -415.23399 109.10346 95.704831 81.067981 150.53757 -415.23399 0 Loop time of 0.017405 on 1 procs for 1 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.233989393 -415.233989393 -415.233989393 Force two-norm initial, final = 0.28622 0.28622 Force max component initial, final = 0.181204 0.181204 Final line search alpha, max atom move = 1.05259e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014779 | 0.014779 | 0.014779 | 0.0 | 84.91 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 4.07 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001378 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -415.23117 -415.23117 141.5368 130.36844 103.13212 191.10984 -415.23117 0 60 -415.23117 -415.23117 141.5368 130.36844 103.13212 191.10984 -415.23117 0 Loop time of 0.020437 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.231173302 -415.231173302 -415.231173302 Force two-norm initial, final = 0.346897 0.346897 Force max component initial, final = 0.230042 0.230042 Final line search alpha, max atom move = 8.29131e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016947 | 0.016947 | 0.016947 | 0.0 | 82.92 Neigh | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 5.36 Comm | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001759 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -415.22808 -415.22808 177.07683 168.12821 127.08956 236.0127 -415.22808 0 61 -415.22808 -415.22808 177.07683 168.12821 127.08956 236.0127 -415.22808 0 Loop time of 0.019186 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.228075546 -415.228075546 -415.228075546 Force two-norm initial, final = 0.417109 0.417109 Force max component initial, final = 0.284092 0.284092 Final line search alpha, max atom move = 6.71383e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016346 | 0.016346 | 0.016346 | 0.0 | 85.20 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.70 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001561 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -415.22472 -415.22472 215.03682 208.18012 152.21045 284.71989 -415.22472 0 62 -415.22472 -415.22472 215.03682 208.18012 152.21045 284.71989 -415.22472 0 Loop time of 0.019865 on 1 procs for 1 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.224721108 -415.224721108 -415.224721108 Force two-norm initial, final = 0.494655 0.494655 Force max component initial, final = 0.342722 0.342722 Final line search alpha, max atom move = 2.78265e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016574 | 0.016574 | 0.016574 | 0.0 | 83.43 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 5.54 Comm | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001583 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -415.22114 -415.22114 255.59833 249.56128 178.99798 338.23572 -415.22114 0 63 -415.22114 -415.22114 255.59833 249.56128 178.99798 338.23572 -415.22114 0 Loop time of 0.016695 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.221136173 -415.221136173 -415.221136173 Force two-norm initial, final = 0.5795 0.5795 Force max component initial, final = 0.40714 0.40714 Final line search alpha, max atom move = 2.34238e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014186 | 0.014186 | 0.014186 | 0.0 | 84.97 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 5.19 Comm | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001167 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -415.21734 -415.21734 296.04159 291.03899 206.53378 390.552 -415.21734 0 64 -415.21734 -415.21734 296.04159 291.03899 206.53378 390.552 -415.21734 0 Loop time of 0.0215459 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.217341433 -415.217341433 -415.217341433 Force two-norm initial, final = 0.664753 0.664753 Force max component initial, final = 0.470114 0.470114 Final line search alpha, max atom move = 2.0286e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018337 | 0.018337 | 0.018337 | 0.0 | 85.11 Neigh | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 3.50 Comm | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001839 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -415.21336 -415.21336 339.00178 332.91264 235.01113 449.08155 -415.21336 0 65 -415.21336 -415.21336 339.00178 332.91264 235.01113 449.08155 -415.21336 0 Loop time of 0.017802 on 1 procs for 1 steps with 116 atoms 112.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213362093 -415.213362093 -415.213362093 Force two-norm initial, final = 0.756818 0.756818 Force max component initial, final = 0.540567 0.540567 Final line search alpha, max atom move = 1.76421e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014955 | 0.014955 | 0.014955 | 0.0 | 84.00 Neigh | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 5.76 Comm | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.14 Other | | 0.001308 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -415.20922 -415.20922 382.05708 374.25962 264.29449 507.61714 -415.20922 0 67 -415.20922 -415.20922 38.748401 32.072312 -58.874992 143.04788 -415.20922 0 Loop time of 0.019238 on 1 procs for 2 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209221898 -415.209224692 -415.209224692 Force two-norm initial, final = 0.849466 0.282867 Force max component initial, final = 0.611027 0.172232 Final line search alpha, max atom move = 1.10743e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015778 | 0.015778 | 0.015778 | 0.0 | 82.01 Neigh | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 7.52 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001434 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -415.20497 -415.20497 82.95868 72.208568 -28.700629 205.3681 -415.20497 0 68 -415.20497 -415.20497 82.95868 72.208568 -28.700629 205.3681 -415.20497 0 Loop time of 0.018822 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.204969024 -415.204969024 -415.204969024 Force two-norm initial, final = 0.344338 0.344338 Force max component initial, final = 0.247316 0.247316 Final line search alpha, max atom move = 7.71218e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016056 | 0.016056 | 0.016056 | 0.0 | 85.30 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 4.14 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001462 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -415.20059 -415.20059 126.3422 110.45769 1.5715443 266.99736 -415.20059 0 69 -415.20059 -415.20059 126.3422 110.45769 1.5715443 266.99736 -415.20059 0 Loop time of 0.015594 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.200593294 -415.200593294 -415.200593294 Force two-norm initial, final = 0.418248 0.418248 Force max component initial, final = 0.321534 0.321534 Final line search alpha, max atom move = 5.93203e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01307 | 0.01307 | 0.01307 | 0.0 | 83.82 Neigh | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 6.12 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001117 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -415.19612 -415.19612 169.93648 146.38033 32.420134 331.00897 -415.19612 0 70 -415.19612 -415.19612 169.93648 146.38033 32.420134 331.00897 -415.19612 0 Loop time of 0.0191741 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19611602 -415.19611602 -415.19611602 Force two-norm initial, final = 0.501135 0.501135 Force max component initial, final = 0.398621 0.398621 Final line search alpha, max atom move = 4.78487e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016062 | 0.016062 | 0.016062 | 0.0 | 83.77 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 5.61 Comm | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001497 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -415.19156 -415.19156 212.61958 179.74149 62.971467 395.1458 -415.19156 0 71 -415.19156 -415.19156 212.61958 179.74149 62.971467 395.1458 -415.19156 0 Loop time of 0.0192449 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.191557222 -415.191557222 -415.191557222 Force two-norm initial, final = 0.587316 0.587316 Force max component initial, final = 0.475858 0.475858 Final line search alpha, max atom move = 2.00412e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016293 | 0.016293 | 0.016293 | 0.0 | 84.66 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.83 Comm | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.00166 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -415.18693 -415.18693 254.86777 210.41354 93.654166 460.53561 -415.18693 0 72 -415.18693 -415.18693 254.86777 210.41354 93.654166 460.53561 -415.18693 0 Loop time of 0.0206959 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186931149 -415.186931149 -415.186931149 Force two-norm initial, final = 0.676148 0.676148 Force max component initial, final = 0.554604 0.554604 Final line search alpha, max atom move = 1.71956e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017615 | 0.017615 | 0.017615 | 0.0 | 85.11 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 3.50 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001777 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -415.18226 -415.18226 295.65679 238.02946 123.74135 525.19956 -415.18226 0 85 -415.18228 -415.18228 256.90679 200.83003 89.93315 479.9572 -415.18228 0 Loop time of 0.045475 on 1 procs for 13 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.18225765 -415.182276833 -415.182276833 Force two-norm initial, final = 0.764262 0.695676 Force max component initial, final = 0.632476 0.578005 Final line search alpha, max atom move = 1.64994e-08 9.53674e-09 Iterations, force evaluations = 13 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030976 | 0.030976 | 0.030976 | 0.0 | 68.12 Neigh | 0.0099287 | 0.0099287 | 0.0099287 | 0.0 | 21.83 Comm | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.002894 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 -415.17757 -415.17757 297.60202 225.78052 120.31501 546.71052 -415.17757 0 96 -415.17761 -415.17761 239.57291 170.76462 69.726796 478.22731 -415.17761 0 Loop time of 0.043283 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.177572225 -415.177605849 -415.177605849 Force two-norm initial, final = 0.784659 0.684297 Force max component initial, final = 0.658415 0.575956 Final line search alpha, max atom move = 1.65581e-08 9.53674e-09 Iterations, force evaluations = 11 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028886 | 0.028886 | 0.028886 | 0.0 | 66.74 Neigh | 0.0098617 | 0.0098617 | 0.0098617 | 0.0 | 22.78 Comm | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002907 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -415.17289 -415.17289 279.25574 192.39809 100.30911 545.06 -415.17289 0 99 -415.17293 -415.17293 222.88571 139.85509 51.876737 476.9253 -415.17293 0 Loop time of 0.0245969 on 1 procs for 3 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.172888043 -415.172929527 -415.172929527 Force two-norm initial, final = 0.770942 0.676214 Force max component initial, final = 0.656477 0.57443 Final line search alpha, max atom move = 1.66021e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019293 | 0.019293 | 0.019293 | 0.0 | 78.44 Neigh | 0.0025358 | 0.0025358 | 0.0025358 | 0.0 | 10.31 Comm | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.001978 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -415.16821 -415.16821 261.13298 158.5279 81.784863 543.08617 -415.16821 0 100 -415.16821 -415.16821 261.13298 158.5279 81.784863 543.08617 -415.16821 0 Loop time of 0.018913 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.168210197 -415.168210197 -415.168210197 Force two-norm initial, final = 0.759792 0.759792 Force max component initial, final = 0.654149 0.654149 Final line search alpha, max atom move = 1.45789e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015761 | 0.015761 | 0.015761 | 0.0 | 83.33 Neigh | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 5.89 Comm | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001459 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -415.1635 -415.1635 298.17544 174.18275 110.83516 609.50842 -415.1635 0 101 -415.1635 -415.1635 298.17544 174.18275 110.83516 609.50842 -415.1635 0 Loop time of 0.0173471 on 1 procs for 1 steps with 116 atoms 115.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.163498022 -415.163498022 -415.163498022 Force two-norm initial, final = 0.844069 0.844069 Force max component initial, final = 0.734155 0.734155 Final line search alpha, max atom move = 1.29901e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014822 | 0.014822 | 0.014822 | 0.0 | 85.44 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.21 Comm | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001308 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -415.15881 -415.15881 333.79048 186.89258 138.89101 675.58785 -415.15881 0 102 -415.15881 -415.15881 333.79048 186.89258 138.89101 675.58785 -415.15881 0 Loop time of 0.0163589 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158806453 -415.158806453 -415.158806453 Force two-norm initial, final = 0.927935 0.927935 Force max component initial, final = 0.813748 0.813748 Final line search alpha, max atom move = 1.17195e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01348 | 0.01348 | 0.01348 | 0.0 | 82.40 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 4.42 Comm | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001243 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 -415.15415 -415.15415 368.56254 197.3035 166.66131 741.7228 -415.15415 0 103 -415.15415 -415.15415 368.56254 197.3035 166.66131 741.7228 -415.15415 0 Loop time of 0.0171309 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154145582 -415.154145582 -415.154145582 Force two-norm initial, final = 1.01195 1.01195 Force max component initial, final = 0.893407 0.893407 Final line search alpha, max atom move = 1.06746e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014506 | 0.014506 | 0.014506 | 0.0 | 84.68 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.48 Comm | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001359 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 -415.14953 -415.14953 402.86002 205.24187 193.86349 809.47471 -415.14953 0 104 -415.14953 -415.14953 402.86002 205.24187 193.86349 809.47471 -415.14953 0 Loop time of 0.016355 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.149526971 -415.149526971 -415.149526971 Force two-norm initial, final = 1.09757 1.09757 Force max component initial, final = 0.975015 0.975015 Final line search alpha, max atom move = 9.78113e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013992 | 0.013992 | 0.013992 | 0.0 | 85.55 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 4.52 Comm | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001165 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -415.14496 -415.14496 435.1625 210.92624 220.12234 874.43891 -415.14496 0 105 -415.14496 -415.14496 435.1625 210.92624 220.12234 874.43891 -415.14496 0 Loop time of 0.0178399 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144960114 -415.144960114 -415.144960114 Force two-norm initial, final = 1.17967 1.17967 Force max component initial, final = 1.05326 1.05326 Final line search alpha, max atom move = 4.52723e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015041 | 0.015041 | 0.015041 | 0.0 | 84.31 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 4.42 Comm | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001483 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 -415.14046 -415.14046 467.03498 214.57239 245.98229 940.55026 -415.14046 0 106 -415.14046 -415.14046 467.03498 214.57239 245.98229 940.55026 -415.14046 0 Loop time of 0.0169361 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140456482 -415.140456482 -415.140456482 Force two-norm initial, final = 1.26284 1.26284 Force max component initial, final = 1.1329 1.1329 Final line search alpha, max atom move = 4.20901e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014481 | 0.014481 | 0.014481 | 0.0 | 85.50 Neigh | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 4.40 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001223 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 -415.13603 -415.13603 498.11304 216.45801 271.14306 1006.738 -415.13603 0 107 -415.13603 -415.13603 498.11304 216.45801 271.14306 1006.738 -415.13603 0 Loop time of 0.0165291 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136025268 -415.136025268 -415.136025268 Force two-norm initial, final = 1.34585 1.34585 Force max component initial, final = 1.21262 1.21262 Final line search alpha, max atom move = 3.93229e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014057 | 0.014057 | 0.014057 | 0.0 | 85.04 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 4.38 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001236 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 -415.13168 -415.13168 527.70913 216.85097 294.64679 1071.6296 -415.13168 0 108 -415.13168 -415.13168 527.70913 216.85097 294.64679 1071.6296 -415.13168 0 Loop time of 0.0180869 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131675961 -415.131675961 -415.131675961 Force two-norm initial, final = 1.42683 1.42683 Force max component initial, final = 1.29078 1.29078 Final line search alpha, max atom move = 3.69418e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015293 | 0.015293 | 0.015293 | 0.0 | 84.55 Neigh | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 5.19 Comm | 0.000525 | 0.000525 | 0.000525 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001314 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 -415.12742 -415.12742 556.52585 215.89162 317.42683 1136.2591 -415.12742 0 109 -415.12742 -415.12742 556.52585 215.89162 317.42683 1136.2591 -415.12742 0 Loop time of 0.0232451 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127416394 -415.127416394 -415.127416394 Force two-norm initial, final = 1.50729 1.50729 Force max component initial, final = 1.36863 1.36863 Final line search alpha, max atom move = 3.48405e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019725 | 0.019725 | 0.019725 | 0.0 | 84.86 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.14 Comm | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.002091 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 -415.12326 -415.12326 585.44551 214.00402 339.72119 1202.6113 -415.12326 0 121 -415.14171 -415.14171 16.871579 56.592945 26.387324 -32.365532 -415.14171 0 Loop time of 0.0364971 on 1 procs for 12 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123256471 -415.141710127 -415.141710127 Force two-norm initial, final = 1.58966 0.217596 Force max component initial, final = 1.44855 0.0682479 Final line search alpha, max atom move = 1.39737e-07 9.53674e-09 Iterations, force evaluations = 12 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027334 | 0.027334 | 0.027334 | 0.0 | 74.89 Neigh | 0.0053413 | 0.0053413 | 0.0053413 | 0.0 | 14.63 Comm | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002607 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 -415.13847 -415.13847 44.816643 56.499225 46.901996 31.048707 -415.13847 0 122 -415.13847 -415.13847 44.816643 56.499225 46.901996 31.048707 -415.13847 0 Loop time of 0.021559 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138471926 -415.138471926 -415.138471926 Force two-norm initial, final = 0.228243 0.228243 Force max component initial, final = 0.0681157 0.0681157 Final line search alpha, max atom move = 1.40008e-07 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019183 | 0.019183 | 0.019183 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001806 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 -415.13533 -415.13533 72.641771 55.599765 66.679691 95.645857 -415.13533 0 123 -415.13533 -415.13533 72.641771 55.599765 66.679691 95.645857 -415.13533 0 Loop time of 0.020386 on 1 procs for 1 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135328056 -415.135328056 -415.135328056 Force two-norm initial, final = 0.264764 0.264764 Force max component initial, final = 0.115311 0.115311 Final line search alpha, max atom move = 1.65409e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016943 | 0.016943 | 0.016943 | 0.0 | 83.11 Neigh | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 3.56 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.002122 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123 -415.13229 -415.13229 100.26143 54.375605 85.751914 160.65676 -415.13229 0 124 -415.13229 -415.13229 100.26143 54.375605 85.751914 160.65676 -415.13229 0 Loop time of 0.0175941 on 1 procs for 1 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132285672 -415.132285672 -415.132285672 Force two-norm initial, final = 0.318745 0.318745 Force max component initial, final = 0.193689 0.193689 Final line search alpha, max atom move = 9.8475e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014622 | 0.014622 | 0.014622 | 0.0 | 83.11 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 5.81 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001416 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 -415.12935 -415.12935 126.43501 52.799285 103.61265 222.89311 -415.12935 0 125 -415.12935 -415.12935 126.43501 52.799285 103.61265 222.89311 -415.12935 0 Loop time of 0.0154519 on 1 procs for 1 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129351691 -415.129351691 -415.129351691 Force two-norm initial, final = 0.379855 0.379855 Force max component initial, final = 0.268721 0.268721 Final line search alpha, max atom move = 7.09788e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013171 | 0.013171 | 0.013171 | 0.0 | 85.24 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 4.82 Comm | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001109 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 -415.12653 -415.12653 151.82833 50.713866 119.97786 284.79326 -415.12653 0 126 -415.12653 -415.12653 151.82833 50.713866 119.97786 284.79326 -415.12653 0 Loop time of 0.0166142 on 1 procs for 1 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126532606 -415.126532606 -415.126532606 Force two-norm initial, final = 0.445484 0.445484 Force max component initial, final = 0.343348 0.343348 Final line search alpha, max atom move = 5.55514e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014103 | 0.014103 | 0.014103 | 0.0 | 84.89 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.35 Comm | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.00131 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 -415.12384 -415.12384 176.76852 48.688479 135.56367 346.0534 -415.12384 0 127 -415.12384 -415.12384 176.76852 48.688479 135.56367 346.0534 -415.12384 0 Loop time of 0.0171108 on 1 procs for 1 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.123836042 -415.123836042 -415.123836042 Force two-norm initial, final = 0.513567 0.513567 Force max component initial, final = 0.417204 0.417204 Final line search alpha, max atom move = 4.57174e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014624 | 0.014624 | 0.014624 | 0.0 | 85.46 Neigh | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 4.13 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.16 Other | | 0.001284 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127 -415.12127 -415.12127 201.4058 46.827302 150.36644 407.02366 -415.12127 0 128 -415.12127 -415.12127 201.4058 46.827302 150.36644 407.02366 -415.12127 0 Loop time of 0.02055 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.121266628 -415.121266628 -415.121266628 Force two-norm initial, final = 0.583236 0.583236 Force max component initial, final = 0.49071 0.49071 Final line search alpha, max atom move = 1.94346e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017579 | 0.017579 | 0.017579 | 0.0 | 85.54 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 3.49 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.001669 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128 -415.11883 -415.11883 225.46381 44.949104 164.18163 467.2607 -415.11883 0 136 -415.1339 -415.1339 17.138685 176.98863 -181.26263 55.690053 -415.1339 0 Loop time of 0.027703 on 1 procs for 8 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.118829717 -415.13389618 -415.13389618 Force two-norm initial, final = 0.653197 0.375324 Force max component initial, final = 0.563332 0.218607 Final line search alpha, max atom move = 4.60415e-08 1.0065e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020407 | 0.020407 | 0.020407 | 0.0 | 73.66 Neigh | 0.0043392 | 0.0043392 | 0.0043392 | 0.0 | 15.66 Comm | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.00181 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -415.13245 -415.13245 38.126479 177.1332 -169.1767 106.42295 -415.13245 0 137 -415.13245 -415.13245 38.126479 177.1332 -169.1767 106.42295 -415.13245 0 Loop time of 0.018049 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132447562 -415.132447562 -415.132447562 Force two-norm initial, final = 0.383075 0.383075 Force max component initial, final = 0.213658 0.213658 Final line search alpha, max atom move = 4.46355e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016093 | 0.016093 | 0.016093 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001454 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -415.13112 -415.13112 59.692901 178.01341 -157.62606 158.69136 -415.13112 0 141 -415.13123 -415.13123 98.990734 93.050873 113.94792 89.973407 -415.13123 0 Loop time of 0.022259 on 1 procs for 4 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131120014 -415.13122673 -415.13122673 Force two-norm initial, final = 0.402481 0.291817 Force max component initial, final = 0.21472 0.137503 Final line search alpha, max atom move = 1.38713e-07 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017272 | 0.017272 | 0.017272 | 0.0 | 77.60 Neigh | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 11.27 Comm | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.14 Other | | 0.001764 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -415.13003 -415.13003 119.69549 94.148281 124.29738 140.64081 -415.13003 0 142 -415.13003 -415.13003 119.69549 94.148281 124.29738 140.64081 -415.13003 0 Loop time of 0.0189519 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130029038 -415.130029038 -415.130029038 Force two-norm initial, final = 0.326001 0.326001 Force max component initial, final = 0.169633 0.169633 Final line search alpha, max atom move = 1.12439e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015719 | 0.015719 | 0.015719 | 0.0 | 82.94 Neigh | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 5.56 Comm | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001608 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -415.12896 -415.12896 139.12158 95.423936 133.42854 188.51227 -415.12896 0 157 -415.13422 -415.13422 42.466136 20.781815 55.703884 50.912708 -415.13422 0 Loop time of 0.043494 on 1 procs for 15 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128960287 -415.134218121 -415.134218121 Force two-norm initial, final = 0.365082 0.193034 Force max component initial, final = 0.227373 0.067196 Final line search alpha, max atom move = 2.83849e-07 1.90735e-08 Iterations, force evaluations = 15 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031682 | 0.031682 | 0.031682 | 0.0 | 72.84 Neigh | 0.0072634 | 0.0072634 | 0.0072634 | 0.0 | 16.70 Comm | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003101 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -415.13335 -415.13335 61.043294 22.572124 63.608546 96.949212 -415.13335 0 158 -415.13335 -415.13335 61.043294 22.572124 63.608546 96.949212 -415.13335 0 Loop time of 0.0245349 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133345406 -415.133345406 -415.133345406 Force two-norm initial, final = 0.222234 0.222234 Force max component initial, final = 0.116949 0.116949 Final line search alpha, max atom move = 1.63092e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020538 | 0.020538 | 0.020538 | 0.0 | 83.71 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 4.67 Comm | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002118 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -415.1326 -415.1326 79.018349 24.720026 70.234147 142.10087 -415.1326 0 159 -415.1326 -415.1326 79.018349 24.720026 70.234147 142.10087 -415.1326 0 Loop time of 0.0157959 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132602485 -415.132602485 -415.132602485 Force two-norm initial, final = 0.25953 0.25953 Force max component initial, final = 0.171415 0.171415 Final line search alpha, max atom move = 1.11271e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013389 | 0.013389 | 0.013389 | 0.0 | 84.76 Neigh | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 5.22 Comm | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.00113 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -415.13199 -415.13199 96.487524 27.527558 75.939523 185.99549 -415.13199 0 160 -415.13199 -415.13199 96.487524 27.527558 75.939523 185.99549 -415.13199 0 Loop time of 0.020133 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131989761 -415.131989761 -415.131989761 Force two-norm initial, final = 0.301044 0.301044 Force max component initial, final = 0.224365 0.224365 Final line search alpha, max atom move = 8.50109e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017079 | 0.017079 | 0.017079 | 0.0 | 84.83 Neigh | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 3.38 Comm | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001703 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -415.13151 -415.13151 113.5761 31.033843 80.775241 228.91921 -415.13151 0 161 -415.13151 -415.13151 113.5761 31.033843 80.775241 228.91921 -415.13151 0 Loop time of 0.0155668 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13150941 -415.13150941 -415.13150941 Force two-norm initial, final = 0.344814 0.344814 Force max component initial, final = 0.276144 0.276144 Final line search alpha, max atom move = 6.90708e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013167 | 0.013167 | 0.013167 | 0.0 | 84.59 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 4.55 Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001175 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 -415.13116 -415.13116 129.38645 34.697889 84.065051 269.39642 -415.13116 0 162 -415.13116 -415.13116 129.38645 34.697889 84.065051 269.39642 -415.13116 0 Loop time of 0.0216038 on 1 procs for 1 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131162253 -415.131162253 -415.131162253 Force two-norm initial, final = 0.38777 0.38777 Force max component initial, final = 0.324971 0.324971 Final line search alpha, max atom move = 5.86928e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018417 | 0.018417 | 0.018417 | 0.0 | 85.25 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 3.49 Comm | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001824 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -415.13095 -415.13095 145.05866 39.189461 86.564386 309.42213 -415.13095 0 163 -415.13095 -415.13095 145.05866 39.189461 86.564386 309.42213 -415.13095 0 Loop time of 0.0212359 on 1 procs for 1 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130949293 -415.130949293 -415.130949293 Force two-norm initial, final = 0.431527 0.431527 Force max component initial, final = 0.373254 0.373254 Final line search alpha, max atom move = 5.11005e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01781 | 0.01781 | 0.01781 | 0.0 | 83.87 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 5.08 Comm | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001726 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -415.13087 -415.13087 159.5134 43.880608 87.539695 347.1199 -415.13087 0 164 -415.13087 -415.13087 159.5134 43.880608 87.539695 347.1199 -415.13087 0 Loop time of 0.0158761 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130869775 -415.130869775 -415.130869775 Force two-norm initial, final = 0.473379 0.473379 Force max component initial, final = 0.418729 0.418729 Final line search alpha, max atom move = 4.55509e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013499 | 0.013499 | 0.013499 | 0.0 | 85.03 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 5.09 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001118 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -415.13092 -415.13092 173.29945 49.183617 87.583017 383.13173 -415.13092 0 165 -415.13092 -415.13092 173.29945 49.183617 87.583017 383.13173 -415.13092 0 Loop time of 0.0184941 on 1 procs for 1 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130924622 -415.130924622 -415.130924622 Force two-norm initial, final = 0.513941 0.513941 Force max component initial, final = 0.46217 0.46217 Final line search alpha, max atom move = 4.12695e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015801 | 0.015801 | 0.015801 | 0.0 | 85.44 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 3.94 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001446 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -415.13111 -415.13111 186.75948 55.144514 86.732024 418.4019 -415.13111 0 166 -415.13111 -415.13111 186.75948 55.144514 86.732024 418.4019 -415.13111 0 Loop time of 0.0168669 on 1 procs for 1 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131111769 -415.131111769 -415.131111769 Force two-norm initial, final = 0.554114 0.554114 Force max component initial, final = 0.504716 0.504716 Final line search alpha, max atom move = 3.77905e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014328 | 0.014328 | 0.014328 | 0.0 | 84.95 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.27 Comm | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.13 Other | | 0.001302 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -415.13143 -415.13143 199.20729 61.423893 84.589617 451.60835 -415.13143 0 167 -415.13143 -415.13143 199.20729 61.423893 84.589617 451.60835 -415.13143 0 Loop time of 0.01653 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13143145 -415.13143145 -415.13143145 Force two-norm initial, final = 0.592184 0.592184 Force max component initial, final = 0.544773 0.544773 Final line search alpha, max atom move = 3.50118e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014152 | 0.014152 | 0.014152 | 0.0 | 85.62 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.24 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001208 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -415.13188 -415.13188 210.79325 67.968177 81.27064 483.14093 -415.13188 0 168 -415.13188 -415.13188 210.79325 67.968177 81.27064 483.14093 -415.13188 0 Loop time of 0.0172849 on 1 procs for 1 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131881262 -415.131881262 -415.131881262 Force two-norm initial, final = 0.628545 0.628545 Force max component initial, final = 0.58281 0.58281 Final line search alpha, max atom move = 1.63634e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014935 | 0.014935 | 0.014935 | 0.0 | 86.41 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.23 Comm | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001163 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -415.13246 -415.13246 221.17438 74.758723 76.603329 512.1611 -415.13246 0 171 -415.13267 -415.13267 89.09857 94.895014 95.949536 76.45116 -415.13267 0 Loop time of 0.022886 on 1 procs for 3 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132459135 -415.13267397 -415.13267397 Force two-norm initial, final = 0.662165 0.272346 Force max component initial, final = 0.617817 0.115793 Final line search alpha, max atom move = 9.15332e-08 1.05989e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018341 | 0.018341 | 0.018341 | 0.0 | 80.14 Neigh | 0.0021625 | 0.0021625 | 0.0021625 | 0.0 | 9.45 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.00169 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -415.13339 -415.13339 98.831137 102.22736 90.663231 103.60282 -415.13339 0 172 -415.13339 -415.13339 98.831137 102.22736 90.663231 103.60282 -415.13339 0 Loop time of 0.0248849 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133385813 -415.133385813 -415.133385813 Force two-norm initial, final = 0.288011 0.288011 Force max component initial, final = 0.125 0.125 Final line search alpha, max atom move = 7.62939e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020915 | 0.020915 | 0.020915 | 0.0 | 84.05 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 4.37 Comm | 0.0007 | 0.0007 | 0.0007 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002158 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -415.13424 -415.13424 107.58717 109.4256 83.939466 129.39645 -415.13424 0 173 -415.13424 -415.13424 107.58717 109.4256 83.939466 129.39645 -415.13424 0 Loop time of 0.0163331 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134235813 -415.134235813 -415.134235813 Force two-norm initial, final = 0.305275 0.305275 Force max component initial, final = 0.156121 0.156121 Final line search alpha, max atom move = 1.22171e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013888 | 0.013888 | 0.013888 | 0.0 | 85.03 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 4.53 Comm | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.00121 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -415.1352 -415.1352 115.33027 116.43736 76.154093 153.39935 -415.1352 0 174 -415.1352 -415.1352 115.33027 116.43736 76.154093 153.39935 -415.1352 0 Loop time of 0.018528 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135204043 -415.135204043 -415.135204043 Force two-norm initial, final = 0.323305 0.323305 Force max component initial, final = 0.185081 0.185081 Final line search alpha, max atom move = 1.03055e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015696 | 0.015696 | 0.015696 | 0.0 | 84.72 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 4.24 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001484 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -415.13629 -415.13629 121.90817 123.47938 67.32002 174.92513 -415.13629 0 175 -415.13629 -415.13629 121.90817 123.47938 67.32002 174.92513 -415.13629 0 Loop time of 0.0218608 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136287712 -415.136287712 -415.136287712 Force two-norm initial, final = 0.341078 0.341078 Force max component initial, final = 0.211053 0.211053 Final line search alpha, max atom move = 9.03731e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018204 | 0.018204 | 0.018204 | 0.0 | 83.27 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 5.04 Comm | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001878 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -415.13748 -415.13748 127.82204 130.38884 57.429153 195.64812 -415.13748 0 176 -415.13748 -415.13748 127.82204 130.38884 57.429153 195.64812 -415.13748 0 Loop time of 0.018328 on 1 procs for 1 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137482393 -415.137482393 -415.137482393 Force two-norm initial, final = 0.359423 0.359423 Force max component initial, final = 0.236056 0.236056 Final line search alpha, max atom move = 8.08008e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015199 | 0.015199 | 0.015199 | 0.0 | 82.93 Neigh | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 5.89 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001459 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -415.13878 -415.13878 132.17755 136.5622 46.238765 213.73169 -415.13878 0 177 -415.13878 -415.13878 132.17755 136.5622 46.238765 213.73169 -415.13878 0 Loop time of 0.0213308 on 1 procs for 1 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.138782814 -415.138782814 -415.138782814 Force two-norm initial, final = 0.376218 0.376218 Force max component initial, final = 0.257874 0.257874 Final line search alpha, max atom move = 7.39643e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017995 | 0.017995 | 0.017995 | 0.0 | 84.36 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 5.10 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001615 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -415.14018 -415.14018 135.3998 142.40978 34.033411 229.7562 -415.14018 0 178 -415.14018 -415.14018 135.3998 142.40978 34.033411 229.7562 -415.14018 0 Loop time of 0.015481 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140184118 -415.140184118 -415.140184118 Force two-norm initial, final = 0.392008 0.392008 Force max component initial, final = 0.277208 0.277208 Final line search alpha, max atom move = 6.88056e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013126 | 0.013126 | 0.013126 | 0.0 | 84.79 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 4.97 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001124 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 -415.14168 -415.14168 137.23173 147.42892 20.927762 243.3385 -415.14168 0 179 -415.14168 -415.14168 137.23173 147.42892 20.927762 243.3385 -415.14168 0 Loop time of 0.017817 on 1 procs for 1 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141680819 -415.141680819 -415.141680819 Force two-norm initial, final = 0.406073 0.406073 Force max component initial, final = 0.293596 0.293596 Final line search alpha, max atom move = 6.49651e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014885 | 0.014885 | 0.014885 | 0.0 | 83.55 Neigh | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 5.21 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001404 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 -415.14327 -415.14327 137.6692 151.56043 6.7094091 254.73776 -415.14327 0 180 -415.14327 -415.14327 137.6692 151.56043 6.7094091 254.73776 -415.14327 0 Loop time of 0.017998 on 1 procs for 1 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143267558 -415.143267558 -415.143267558 Force two-norm initial, final = 0.418531 0.418531 Force max component initial, final = 0.307349 0.307349 Final line search alpha, max atom move = 6.2058e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015295 | 0.015295 | 0.015295 | 0.0 | 84.98 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 4.04 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001403 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -415.14494 -415.14494 136.9983 154.65097 -8.3954551 264.73939 -415.14494 0 181 -415.14494 -415.14494 136.9983 154.65097 -8.3954551 264.73939 -415.14494 0 Loop time of 0.0169201 on 1 procs for 1 steps with 116 atoms 118.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144936881 -415.144936881 -415.144936881 Force two-norm initial, final = 0.430045 0.430045 Force max component initial, final = 0.319417 0.319417 Final line search alpha, max atom move = 5.97135e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014041 | 0.014041 | 0.014041 | 0.0 | 82.99 Neigh | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 6.58 Comm | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001234 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 -415.14668 -415.14668 135.03131 156.58742 -24.147548 272.65405 -415.14668 0 182 -415.14668 -415.14668 135.03131 156.58742 -24.147548 272.65405 -415.14668 0 Loop time of 0.018086 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146682177 -415.146682177 -415.146682177 Force two-norm initial, final = 0.439931 0.439931 Force max component initial, final = 0.328966 0.328966 Final line search alpha, max atom move = 5.79801e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01537 | 0.01537 | 0.01537 | 0.0 | 84.98 Neigh | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 4.16 Comm | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001412 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -415.1485 -415.1485 131.17155 156.78215 -41.050606 277.7831 -415.1485 0 183 -415.1485 -415.1485 131.17155 156.78215 -41.050606 277.7831 -415.1485 0 Loop time of 0.0168538 on 1 procs for 1 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.148496342 -415.148496342 -415.148496342 Force two-norm initial, final = 0.447344 0.447344 Force max component initial, final = 0.335154 0.335154 Final line search alpha, max atom move = 5.69096e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01431 | 0.01431 | 0.01431 | 0.0 | 84.91 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 4.48 Comm | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001256 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -415.15037 -415.15037 125.67945 155.2139 -58.978337 280.80279 -415.15037 0 184 -415.15037 -415.15037 125.67945 155.2139 -58.978337 280.80279 -415.15037 0 Loop time of 0.017482 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150371639 -415.150371639 -415.150371639 Force two-norm initial, final = 0.453065 0.453065 Force max component initial, final = 0.338798 0.338798 Final line search alpha, max atom move = 5.62976e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014858 | 0.014858 | 0.014858 | 0.0 | 84.99 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 4.17 Comm | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001351 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 -415.1523 -415.1523 118.44724 151.69158 -77.752351 281.40251 -415.1523 0 185 -415.1523 -415.1523 118.44724 151.69158 -77.752351 281.40251 -415.1523 0 Loop time of 0.017103 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.152299929 -415.152299929 -415.152299929 Force two-norm initial, final = 0.456897 0.456897 Force max component initial, final = 0.339521 0.339521 Final line search alpha, max atom move = 5.61776e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014341 | 0.014341 | 0.014341 | 0.0 | 83.85 Neigh | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 5.15 Comm | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001381 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -415.15427 -415.15427 109.53228 145.98093 -97.411211 280.02711 -415.15427 0 186 -415.15427 -415.15427 109.53228 145.98093 -97.411211 280.02711 -415.15427 0 Loop time of 0.0213671 on 1 procs for 1 steps with 116 atoms 112.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15427233 -415.15427233 -415.15427233 Force two-norm initial, final = 0.45942 0.45942 Force max component initial, final = 0.337862 0.337862 Final line search alpha, max atom move = 5.64535e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01783 | 0.01783 | 0.01783 | 0.0 | 83.45 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 5.15 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001775 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 -415.15628 -415.15628 98.86112 137.72282 -117.74723 276.60777 -415.15628 0 187 -415.15628 -415.15628 98.86112 137.72282 -117.74723 276.60777 -415.15628 0 Loop time of 0.0190251 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156280897 -415.156280897 -415.156280897 Force two-norm initial, final = 0.460663 0.460663 Force max component initial, final = 0.333736 0.333736 Final line search alpha, max atom move = 5.71514e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015829 | 0.015829 | 0.015829 | 0.0 | 83.20 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 5.67 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.00154 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 -415.15832 -415.15832 85.901262 126.72352 -138.87059 269.85086 -415.15832 0 188 -415.15832 -415.15832 85.901262 126.72352 -138.87059 269.85086 -415.15832 0 Loop time of 0.015574 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158316376 -415.158316376 -415.158316376 Force two-norm initial, final = 0.459944 0.459944 Force max component initial, final = 0.325584 0.325584 Final line search alpha, max atom move = 5.85824e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013272 | 0.013272 | 0.013272 | 0.0 | 85.22 Neigh | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 4.89 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001082 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 -415.16037 -415.16037 71.225975 113.20647 -160.28352 260.75497 -415.16037 0 189 -415.16037 -415.16037 71.225975 113.20647 -160.28352 260.75497 -415.16037 0 Loop time of 0.016217 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160367968 -415.160367968 -415.160367968 Force two-norm initial, final = 0.458586 0.458586 Force max component initial, final = 0.314609 0.314609 Final line search alpha, max atom move = 3.0313e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013856 | 0.013856 | 0.013856 | 0.0 | 85.44 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.61 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001129 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 -415.16243 -415.16243 55.214975 96.359485 -181.80302 251.08846 -415.16243 0 200 -415.17035 -415.17035 -205.14708 -229.51107 -217.31955 -168.61061 -415.17035 0 205 -415.17053 -415.17053 50.764923 37.091491 69.647894 45.555384 -415.17053 0 Loop time of 0.0368249 on 1 procs for 16 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.162428991 -415.170531968 -415.170531968 Force two-norm initial, final = 0.45822 0.202086 Force max component initial, final = 0.302946 0.0840743 Final line search alpha, max atom move = 2.26865e-07 1.90735e-08 Iterations, force evaluations = 16 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029244 | 0.029244 | 0.029244 | 0.0 | 79.41 Neigh | 0.003711 | 0.003711 | 0.003711 | 0.0 | 10.08 Comm | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 3.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.002691 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -415.17251 -415.17251 30.824886 15.975565 46.948635 29.550458 -415.17251 0 210 -415.17459 -415.17459 -82.355964 -191.27513 31.082689 -86.87545 -415.17459 0 Loop time of 0.019536 on 1 procs for 5 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.172507285 -415.174585614 -415.174585614 Force two-norm initial, final = 0.186675 0.269182 Force max component initial, final = 0.0566464 0.230766 Final line search alpha, max atom move = 1.68331e-07 3.8845e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017439 | 0.017439 | 0.017439 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001556 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -415.17662 -415.17662 -103.98786 -215.25538 8.0778633 -104.78607 -415.17662 0 232 -415.1828 -415.1828 49.866601 86.158239 45.498033 17.943532 -415.1828 0 Loop time of 0.037324 on 1 procs for 22 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176615209 -415.182801841 -415.182801841 Force two-norm initial, final = 0.30043 0.153198 Force max component initial, final = 0.259756 0.103979 Final line search alpha, max atom move = 3.66872e-07 3.8147e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030564 | 0.030564 | 0.030564 | 0.0 | 81.89 Neigh | 0.0029688 | 0.0029688 | 0.0029688 | 0.0 | 7.95 Comm | 0.001133 | 0.001133 | 0.001133 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.00263 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232 -415.18472 -415.18472 25.397502 57.490888 22.874143 -4.1725244 -415.18472 0 233 -415.18472 -415.18472 25.397502 57.490888 22.874143 -4.1725244 -415.18472 0 Loop time of 0.0200939 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.184720458 -415.184720458 -415.184720458 Force two-norm initial, final = 0.118275 0.118275 Force max component initial, final = 0.069361 0.069361 Final line search alpha, max atom move = 5.49977e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01765 | 0.01765 | 0.01765 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.00187 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233 -415.18659 -415.18659 -1.5076271 25.25839 -0.34189901 -29.439372 -415.18659 0 245 -415.18788 -415.18788 3.9267121 35.478954 -14.649323 -9.0494953 -415.18788 0 Loop time of 0.036938 on 1 procs for 12 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186589713 -415.18787965 -415.18787965 Force two-norm initial, final = 0.0998426 0.0769865 Force max component initial, final = 0.0355177 0.0428028 Final line search alpha, max atom move = 1.88128e-06 8.05239e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025813 | 0.025813 | 0.025813 | 0.0 | 69.88 Neigh | 0.0072658 | 0.0072658 | 0.0072658 | 0.0 | 19.67 Comm | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002551 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 -415.18965 -415.18965 -24.192139 -0.053053026 -37.334621 -35.188742 -415.18965 0 247 -415.18966 -415.18966 37.598823 47.172916 33.860044 31.76351 -415.18966 0 Loop time of 0.0196929 on 1 procs for 2 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.18964734 -415.18965894 -415.18965894 Force two-norm initial, final = 0.0882943 0.101505 Force max component initial, final = 0.0450421 0.0569068 Final line search alpha, max atom move = 6.71293e-07 3.82011e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016681 | 0.016681 | 0.016681 | 0.0 | 84.71 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 3.92 Comm | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001626 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 -415.19136 -415.19136 7.7779512 8.4361501 11.408795 3.4889082 -415.19136 0 248 -415.19136 -415.19136 7.7779512 8.4361501 11.408795 3.4889082 -415.19136 0 Loop time of 0.0158281 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.19136456 -415.19136456 -415.19136456 Force two-norm initial, final = 0.0694638 0.0694638 Force max component initial, final = 0.0159704 0.0159704 Final line search alpha, max atom move = 1.38586e-06 2.21327e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014233 | 0.014233 | 0.014233 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001156 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 -415.193 -415.193 -23.50007 -33.791367 -11.055176 -25.653666 -415.193 0 265 -415.19396 -415.19396 11.942312 19.277371 9.0614232 7.4881411 -415.19396 0 Loop time of 0.040591 on 1 procs for 17 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.193000084 -415.1939581 -415.1939581 Force two-norm initial, final = 0.0905087 0.0475935 Force max component initial, final = 0.040764 0.0232553 Final line search alpha, max atom move = 5.01188e-06 1.16553e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030387 | 0.030387 | 0.030387 | 0.0 | 74.86 Neigh | 0.0058932 | 0.0058932 | 0.0058932 | 0.0 | 14.52 Comm | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.002965 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -415.19564 -415.19564 -19.996326 -24.908472 -12.837879 -22.242626 -415.19564 0 287 -415.1962 -415.1962 4.3323459 8.2672621 -1.5698177 6.2995933 -415.1962 0 Loop time of 0.039228 on 1 procs for 22 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.195638475 -415.196196996 -415.196196996 Force two-norm initial, final = 0.0583417 0.0321786 Force max component initial, final = 0.0300464 0.00997254 Final line search alpha, max atom move = 7.62939e-06 7.60844e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028353 | 0.028353 | 0.028353 | 0.0 | 72.28 Neigh | 0.0071619 | 0.0071619 | 0.0071619 | 0.0 | 18.26 Comm | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.11 Other | | 0.002404 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -415.19784 -415.19784 -28.358103 -38.083157 -23.092467 -23.898686 -415.19784 0 300 -415.19804 -415.19804 53.431104 29.751506 63.224196 67.317612 -415.19804 0 309 -415.19818 -415.19818 44.93226 3.726797 70.632157 60.437826 -415.19818 0 Loop time of 0.0393238 on 1 procs for 22 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197836323 -415.19818401 -415.19818401 Force two-norm initial, final = 0.068319 0.113623 Force max component initial, final = 0.0459371 0.085196 Final line search alpha, max atom move = 7.77844e-07 6.62692e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02878 | 0.02878 | 0.02878 | 0.0 | 73.19 Neigh | 0.0066209 | 0.0066209 | 0.0066209 | 0.0 | 16.84 Comm | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 3.35 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.002559 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309 -415.19977 -415.19977 11.232841 -45.181249 49.4619 29.417871 -415.19977 0 316 -415.1999 -415.1999 66.014451 30.463332 76.276643 91.303379 -415.1999 0 Loop time of 0.0256879 on 1 procs for 7 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.199772298 -415.1998985 -415.1998985 Force two-norm initial, final = 0.0908188 0.151546 Force max component initial, final = 0.0596566 0.110117 Final line search alpha, max atom move = 3.46424e-07 3.8147e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022125 | 0.022125 | 0.022125 | 0.0 | 86.13 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 2.85 Comm | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002083 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316 -415.20149 -415.20149 32.00197 -19.905095 55.717795 60.19321 -415.20149 0 317 -415.20149 -415.20149 32.00197 -19.905095 55.717795 60.19321 -415.20149 0 Loop time of 0.018609 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.201486578 -415.201486578 -415.201486578 Force two-norm initial, final = 0.104567 0.104567 Force max component initial, final = 0.0725942 0.0725942 Final line search alpha, max atom move = 1.05096e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015412 | 0.015412 | 0.015412 | 0.0 | 82.82 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 5.87 Comm | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.00153 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317 -415.20299 -415.20299 -2.2731928 -71.517366 35.771675 28.926113 -415.20299 0 323 -415.20304 -415.20304 5.5648087 -72.642363 46.116698 43.220091 -415.20304 0 Loop time of 0.0282891 on 1 procs for 6 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.202986385 -415.203039716 -415.203039716 Force two-norm initial, final = 0.104627 0.117328 Force max component initial, final = 0.0862514 0.0876061 Final line search alpha, max atom move = 7.76377e-07 6.80154e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02186 | 0.02186 | 0.02186 | 0.0 | 77.27 Neigh | 0.0032463 | 0.0032463 | 0.0032463 | 0.0 | 11.48 Comm | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002211 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323 -415.20445 -415.20445 -28.225186 -124.20702 27.542242 11.989221 -415.20445 0 325 -415.20446 -415.20446 42.98124 3.5584354 67.100817 58.284469 -415.20446 0 Loop time of 0.017621 on 1 procs for 2 steps with 116 atoms 113.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.204448602 -415.204461653 -415.204461653 Force two-norm initial, final = 0.155682 0.109529 Force max component initial, final = 0.149795 0.0809138 Final line search alpha, max atom move = 8.24887e-07 6.67447e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015147 | 0.015147 | 0.015147 | 0.0 | 85.96 Neigh | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 4.16 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001235 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 -415.20578 -415.20578 9.9553574 -48.014697 49.922184 27.958586 -415.20578 0 326 -415.20578 -415.20578 9.9553574 -48.014697 49.922184 27.958586 -415.20578 0 Loop time of 0.01582 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.205780673 -415.205780673 -415.205780673 Force two-norm initial, final = 0.0953283 0.0953283 Force max component initial, final = 0.0602008 0.0602008 Final line search alpha, max atom move = 1.26733e-06 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014039 | 0.014039 | 0.014039 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.13 Other | | 0.001341 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326 -415.207 -415.207 -21.407534 -98.228382 34.605273 -0.59949446 -415.207 0 328 -415.20703 -415.20703 39.882256 15.165511 58.85307 45.628188 -415.20703 0 Loop time of 0.015485 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.207000769 -415.207026814 -415.207026814 Force two-norm initial, final = 0.132098 0.100364 Force max component initial, final = 0.118453 0.0709614 Final line search alpha, max atom move = 8.54973e-07 6.06701e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013837 | 0.013837 | 0.013837 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001245 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328 -415.20815 -415.20815 9.6482867 -33.439634 44.639123 17.745372 -415.20815 0 329 -415.20815 -415.20815 9.6482867 -33.439634 44.639123 17.745372 -415.20815 0 Loop time of 0.0140359 on 1 procs for 1 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.208150759 -415.208150759 -415.208150759 Force two-norm initial, final = 0.0870063 0.0870063 Force max component initial, final = 0.0538255 0.0538255 Final line search alpha, max atom move = 1.41743e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012499 | 0.012499 | 0.012499 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001122 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329 -415.20917 -415.20917 -17.836149 -79.346832 32.803206 -6.964823 -415.20917 0 331 -415.20919 -415.20919 43.840603 32.846447 53.751489 44.923874 -415.20919 0 Loop time of 0.017283 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.209166895 -415.209185089 -415.209185089 Force two-norm initial, final = 0.119912 0.110739 Force max component initial, final = 0.0956758 0.0648044 Final line search alpha, max atom move = 8.17488e-07 5.29769e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015521 | 0.015521 | 0.015521 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.00133 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 -415.21009 -415.21009 18.705252 -9.7355288 43.834858 22.016428 -415.21009 0 332 -415.21009 -415.21009 18.705252 -9.7355288 43.834858 22.016428 -415.21009 0 Loop time of 0.0169859 on 1 procs for 1 steps with 116 atoms 117.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210094347 -415.210094347 -415.210094347 Force two-norm initial, final = 0.0909571 0.0909571 Force max component initial, final = 0.0528513 0.0528513 Final line search alpha, max atom move = 1.44356e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015146 | 0.015146 | 0.015146 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.00139 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332 -415.21088 -415.21088 -3.7627064 -48.303034 35.742053 1.2728608 -415.21088 0 344 -415.21147 -415.21147 -24.89442 -14.406603 -36.56274 -23.713915 -415.21147 0 Loop time of 0.034729 on 1 procs for 12 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210884578 -415.211469041 -415.211469041 Force two-norm initial, final = 0.104829 0.0630552 Force max component initial, final = 0.0582386 0.0440805 Final line search alpha, max atom move = 2.94017e-06 1.29604e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029608 | 0.029608 | 0.029608 | 0.0 | 85.25 Neigh | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 3.02 Comm | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.11 Other | | 0.003063 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344 -415.21223 -415.21223 -43.565899 -47.300597 -42.800062 -40.597039 -415.21223 0 355 -415.21247 -415.21247 60.591684 9.4500008 41.830815 130.49424 -415.21247 0 Loop time of 0.0462651 on 1 procs for 11 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.212226555 -415.212468967 -415.212468967 Force two-norm initial, final = 0.096204 0.16631 Force max component initial, final = 0.0570315 0.157343 Final line search alpha, max atom move = 2.42445e-07 3.8147e-08 Iterations, force evaluations = 11 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035232 | 0.035232 | 0.035232 | 0.0 | 76.15 Neigh | 0.0062971 | 0.0062971 | 0.0062971 | 0.0 | 13.61 Comm | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.11 Other | | 0.003262 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355 -415.2131 -415.2131 45.654382 -17.900743 37.622493 117.2414 -415.2131 0 356 -415.2131 -415.2131 45.654382 -17.900743 37.622493 117.2414 -415.2131 0 Loop time of 0.0142322 on 1 procs for 1 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213095126 -415.213095126 -415.213095126 Force two-norm initial, final = 0.150805 0.150805 Force max component initial, final = 0.14134 0.14134 Final line search alpha, max atom move = 5.39789e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012025 | 0.012025 | 0.012025 | 0.0 | 84.49 Neigh | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 5.35 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.07 Other | | 0.001002 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356 -415.21355 -415.21355 34.27051 -39.181389 35.340899 106.65202 -415.21355 0 357 -415.21355 -415.21355 34.27051 -39.181389 35.340899 106.65202 -415.21355 0 Loop time of 0.018636 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.21355349 -415.21355349 -415.21355349 Force two-norm initial, final = 0.144456 0.144456 Force max component initial, final = 0.128574 0.128574 Final line search alpha, max atom move = 5.93384e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015424 | 0.015424 | 0.015424 | 0.0 | 82.77 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 5.96 Comm | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001559 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357 -415.21382 -415.21382 27.955253 -53.331785 36.03777 101.15977 -415.21382 0 358 -415.21382 -415.21382 27.955253 -53.331785 36.03777 101.15977 -415.21382 0 Loop time of 0.0145581 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213818842 -415.213818842 -415.213818842 Force two-norm initial, final = 0.145676 0.145676 Force max component initial, final = 0.121953 0.121953 Final line search alpha, max atom move = 3.128e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012232 | 0.012232 | 0.012232 | 0.0 | 84.02 Neigh | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 5.87 Comm | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001053 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358 -415.21391 -415.21391 26.059596 -60.783695 39.686358 99.276126 -415.21391 0 359 -415.21391 -415.21391 26.059596 -60.783695 39.686358 99.276126 -415.21391 0 Loop time of 0.015918 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213910465 -415.213910465 -415.213910465 Force two-norm initial, final = 0.149417 0.149417 Force max component initial, final = 0.119682 0.119682 Final line search alpha, max atom move = 3.18735e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01352 | 0.01352 | 0.01352 | 0.0 | 84.93 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 4.35 Comm | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001256 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359 -415.21378 -415.21378 28.575949 -58.855693 42.329539 102.254 -415.21378 0 360 -415.21378 -415.21378 28.575949 -58.855693 42.329539 102.254 -415.21378 0 Loop time of 0.0151889 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213777294 -415.213777294 -415.213777294 Force two-norm initial, final = 0.152265 0.152265 Force max component initial, final = 0.123272 0.123272 Final line search alpha, max atom move = 3.09453e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012913 | 0.012913 | 0.012913 | 0.0 | 85.01 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.79 Comm | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001121 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360 -415.21331 -415.21331 35.727955 -50.056503 47.235328 110.00504 -415.21331 0 361 -415.21331 -415.21331 35.727955 -50.056503 47.235328 110.00504 -415.21331 0 Loop time of 0.02156 on 1 procs for 1 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.213310456 -415.213310456 -415.213310456 Force two-norm initial, final = 0.157645 0.157645 Force max component initial, final = 0.132616 0.132616 Final line search alpha, max atom move = 2.87649e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01804 | 0.01804 | 0.01804 | 0.0 | 83.67 Neigh | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 4.74 Comm | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.001872 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361 -415.21255 -415.21255 47.375601 -34.770106 54.573698 122.32321 -415.21255 0 362 -415.21255 -415.21255 47.375601 -34.770106 54.573698 122.32321 -415.21255 0 Loop time of 0.0153048 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.212547913 -415.212547913 -415.212547913 Force two-norm initial, final = 0.168186 0.168186 Force max component initial, final = 0.147467 0.147467 Final line search alpha, max atom move = 2.58682e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013058 | 0.013058 | 0.013058 | 0.0 | 85.32 Neigh | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 4.81 Comm | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.06 Other | | 0.001076 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362 -415.2115 -415.2115 63.734393 -13.295037 64.514373 139.98384 -415.2115 0 363 -415.2115 -415.2115 63.734393 -13.295037 64.514373 139.98384 -415.2115 0 Loop time of 0.017761 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.211498834 -415.211498834 -415.211498834 Force two-norm initial, final = 0.188156 0.188156 Force max component initial, final = 0.168757 0.168757 Final line search alpha, max atom move = 2.26046e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014713 | 0.014713 | 0.014713 | 0.0 | 82.84 Neigh | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 6.05 Comm | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001439 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363 -415.21017 -415.21017 84.668585 14.527918 76.944544 162.53329 -415.21017 0 364 -415.21017 -415.21017 84.668585 14.527918 76.944544 162.53329 -415.21017 0 Loop time of 0.0148752 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.210171907 -415.210171907 -415.210171907 Force two-norm initial, final = 0.219608 0.219608 Force max component initial, final = 0.195942 0.195942 Final line search alpha, max atom move = 1.94685e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012699 | 0.012699 | 0.012699 | 0.0 | 85.37 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 4.73 Comm | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001058 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364 -415.20859 -415.20859 109.05291 46.96569 91.271273 188.92177 -415.20859 0 365 -415.20859 -415.20859 109.05291 46.96569 91.271273 188.92177 -415.20859 0 Loop time of 0.0152731 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.208592086 -415.208592086 -415.208592086 Force two-norm initial, final = 0.261919 0.261919 Force max component initial, final = 0.227754 0.227754 Final line search alpha, max atom move = 1.67492e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013069 | 0.013069 | 0.013069 | 0.0 | 85.57 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 4.73 Comm | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001069 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365 -415.20678 -415.20678 137.16407 83.826331 108.26742 219.39845 -415.20678 0 366 -415.20678 -415.20678 137.16407 83.826331 108.26742 219.39845 -415.20678 0 Loop time of 0.0162368 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.206775669 -415.206775669 -415.206775669 Force two-norm initial, final = 0.315234 0.315234 Force max component initial, final = 0.264496 0.264496 Final line search alpha, max atom move = 7.21127e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01387 | 0.01387 | 0.01387 | 0.0 | 85.42 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.45 Comm | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.15 Other | | 0.001159 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366 -415.20474 -415.20474 168.05025 124.56713 126.60242 252.9812 -415.20474 0 367 -415.20474 -415.20474 168.05025 124.56713 126.60242 252.9812 -415.20474 0 Loop time of 0.0169439 on 1 procs for 1 steps with 116 atoms 118.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.204742408 -415.204742408 -415.204742408 Force two-norm initial, final = 0.376924 0.376924 Force max component initial, final = 0.304981 0.304981 Final line search alpha, max atom move = 6.25399e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014353 | 0.014353 | 0.014353 | 0.0 | 84.71 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 4.72 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001288 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367 -415.20251 -415.20251 202.05918 168.38465 147.02565 290.76725 -415.20251 0 368 -415.20251 -415.20251 202.05918 168.38465 147.02565 290.76725 -415.20251 0 Loop time of 0.01566 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.202507297 -415.202507297 -415.202507297 Force two-norm initial, final = 0.447402 0.447402 Force max component initial, final = 0.350534 0.350534 Final line search alpha, max atom move = 5.44126e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013382 | 0.013382 | 0.013382 | 0.0 | 85.45 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 4.79 Comm | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001087 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -415.20009 -415.20009 237.69475 214.37457 168.48755 330.22213 -415.20009 0 369 -415.20009 -415.20009 237.69475 214.37457 168.48755 330.22213 -415.20009 0 Loop time of 0.01651 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.200089218 -415.200089218 -415.200089218 Force two-norm initial, final = 0.522509 0.522509 Force max component initial, final = 0.398099 0.398099 Final line search alpha, max atom move = 2.39557e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014143 | 0.014143 | 0.014143 | 0.0 | 85.66 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 4.65 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001146 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 -415.1975 -415.1975 275.27391 261.38154 192.16062 372.27956 -415.1975 0 371 -415.19751 -415.19751 31.201967 19.486164 -38.06115 112.18089 -415.19751 0 Loop time of 0.020998 on 1 procs for 2 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197502757 -415.197512094 -415.197512094 Force two-norm initial, final = 0.602631 0.17243 Force max component initial, final = 0.448801 0.135264 Final line search alpha, max atom move = 2.82019e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01718 | 0.01718 | 0.01718 | 0.0 | 81.82 Neigh | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 7.34 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001644 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -415.19479 -415.19479 70.135527 67.218857 -13.331631 156.51936 -415.19479 0 372 -415.19479 -415.19479 70.135527 67.218857 -13.331631 156.51936 -415.19479 0 Loop time of 0.017812 on 1 procs for 1 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.194792117 -415.194792117 -415.194792117 Force two-norm initial, final = 0.232363 0.232363 Force max component initial, final = 0.188754 0.188754 Final line search alpha, max atom move = 2.02099e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015177 | 0.015177 | 0.015177 | 0.0 | 85.20 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 4.22 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001366 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 -415.19194 -415.19194 109.51474 114.82442 12.213788 201.50601 -415.19194 0 373 -415.19194 -415.19194 109.51474 114.82442 12.213788 201.50601 -415.19194 0 Loop time of 0.0184059 on 1 procs for 1 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.191937642 -415.191937642 -415.191937642 Force two-norm initial, final = 0.305271 0.305271 Force max component initial, final = 0.243005 0.243005 Final line search alpha, max atom move = 7.849e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015815 | 0.015815 | 0.015815 | 0.0 | 85.92 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 4.08 Comm | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001329 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373 -415.18896 -415.18896 148.94747 161.06775 38.512233 247.26241 -415.18896 0 374 -415.18896 -415.18896 148.94747 161.06775 38.512233 247.26241 -415.18896 0 Loop time of 0.0173349 on 1 procs for 1 steps with 116 atoms 115.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188964429 -415.188964429 -415.188964429 Force two-norm initial, final = 0.383688 0.383688 Force max component initial, final = 0.298185 0.298185 Final line search alpha, max atom move = 6.39653e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014713 | 0.014713 | 0.014713 | 0.0 | 84.87 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 4.66 Comm | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.06 Other | | 0.001299 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -415.18589 -415.18589 188.97057 206.38005 65.55194 294.9797 -415.18589 0 382 -415.18786 -415.18786 21.192917 -4.9425191 -6.7443213 75.265592 -415.18786 0 Loop time of 0.0248671 on 1 procs for 8 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185886142 -415.187858235 -415.187858235 Force two-norm initial, final = 0.466201 0.110271 Force max component initial, final = 0.35573 0.0907682 Final line search alpha, max atom move = 8.40537e-07 7.62939e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0184 | 0.0184 | 0.0184 | 0.0 | 73.99 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 16.33 Comm | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001605 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -415.18512 -415.18512 61.167215 40.247265 20.056684 123.1977 -415.18512 0 384 -415.18513 -415.18513 52.791233 32.525393 12.887705 112.9606 -415.18513 0 Loop time of 0.0179021 on 1 procs for 2 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185124143 -415.185125552 -415.185125552 Force two-norm initial, final = 0.169438 0.155012 Force max component initial, final = 0.148607 0.136259 Final line search alpha, max atom move = 2.79959e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014655 | 0.014655 | 0.014655 | 0.0 | 81.86 Neigh | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 8.21 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001239 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384 -415.18231 -415.18231 91.716521 74.721952 39.825549 160.60206 -415.18231 0 385 -415.18231 -415.18231 91.716521 74.721952 39.825549 160.60206 -415.18231 0 Loop time of 0.01525 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.182313951 -415.182313951 -415.182313951 Force two-norm initial, final = 0.227904 0.227904 Force max component initial, final = 0.193728 0.193728 Final line search alpha, max atom move = 1.9691e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012912 | 0.012912 | 0.012912 | 0.0 | 84.67 Neigh | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 5.45 Comm | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.00108 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -415.17943 -415.17943 130.01672 114.36401 66.865726 208.82042 -415.17943 0 386 -415.17943 -415.17943 130.01672 114.36401 66.865726 208.82042 -415.17943 0 Loop time of 0.016793 on 1 procs for 1 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179434775 -415.179434775 -415.179434775 Force two-norm initial, final = 0.306095 0.306095 Force max component initial, final = 0.251892 0.251892 Final line search alpha, max atom move = 7.57208e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014292 | 0.014292 | 0.014292 | 0.0 | 85.11 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 4.61 Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001242 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386 -415.1765 -415.1765 166.74768 150.62811 93.915291 255.69963 -415.1765 0 387 -415.1765 -415.1765 166.74768 150.62811 93.915291 255.69963 -415.1765 0 Loop time of 0.0182559 on 1 procs for 1 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.176498879 -415.176498879 -415.176498879 Force two-norm initial, final = 0.383148 0.383148 Force max component initial, final = 0.308441 0.308441 Final line search alpha, max atom move = 6.18384e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015722 | 0.015722 | 0.015722 | 0.0 | 86.12 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 4.25 Comm | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001264 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -415.17352 -415.17352 202.69608 184.10359 121.18695 302.79768 -415.17352 0 388 -415.17352 -415.17352 202.69608 184.10359 121.18695 302.79768 -415.17352 0 Loop time of 0.0157669 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173517151 -415.173517151 -415.173517151 Force two-norm initial, final = 0.459813 0.459813 Force max component initial, final = 0.365253 0.365253 Final line search alpha, max atom move = 5.22199e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013366 | 0.013366 | 0.013366 | 0.0 | 84.77 Neigh | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 5.20 Comm | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.05 Other | | 0.001144 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -415.1705 -415.1705 237.27581 214.2685 148.62574 348.93319 -415.1705 0 389 -415.1705 -415.1705 237.27581 214.2685 148.62574 348.93319 -415.1705 0 Loop time of 0.01669 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.170499784 -415.170499784 -415.170499784 Force two-norm initial, final = 0.534129 0.534129 Force max component initial, final = 0.420905 0.420905 Final line search alpha, max atom move = 2.26577e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014265 | 0.014265 | 0.014265 | 0.0 | 85.47 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.37 Comm | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001215 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -415.16746 -415.16746 270.18217 240.83875 175.57362 394.13416 -415.16746 0 390 -415.16746 -415.16746 270.18217 240.83875 175.57362 394.13416 -415.16746 0 Loop time of 0.019697 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.167458851 -415.167458851 -415.167458851 Force two-norm initial, final = 0.605506 0.605506 Force max component initial, final = 0.475429 0.475429 Final line search alpha, max atom move = 2.00592e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016646 | 0.016646 | 0.016646 | 0.0 | 84.51 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 5.35 Comm | 0.000525 | 0.000525 | 0.000525 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001451 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -415.1644 -415.1644 301.06932 264.20353 201.83476 437.16967 -415.1644 0 391 -415.1644 -415.1644 301.06932 264.20353 201.83476 437.16967 -415.1644 0 Loop time of 0.0238369 on 1 procs for 1 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.164404525 -415.164404525 -415.164404525 Force two-norm initial, final = 0.67281 0.67281 Force max component initial, final = 0.527341 0.527341 Final line search alpha, max atom move = 1.80846e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020081 | 0.020081 | 0.020081 | 0.0 | 84.24 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 3.82 Comm | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.00215 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391 -415.16135 -415.16135 330.82388 284.02532 227.81142 480.63489 -415.16135 0 392 -415.16135 -415.16135 330.82388 284.02532 227.81142 480.63489 -415.16135 0 Loop time of 0.0167022 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.161348097 -415.161348097 -415.161348097 Force two-norm initial, final = 0.738564 0.738564 Force max component initial, final = 0.579772 0.579772 Final line search alpha, max atom move = 1.64491e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014297 | 0.014297 | 0.014297 | 0.0 | 85.60 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.65 Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001177 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392 -415.1583 -415.1583 358.91229 301.13627 253.45048 522.15013 -415.1583 0 400 -415.15831 -415.15831 327.34085 270.62981 223.4856 487.90715 -415.15831 0 423 -415.16211 -415.16211 55.672074 53.496635 16.29062 97.228968 -415.16211 0 Loop time of 0.0745039 on 1 procs for 31 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.158298083 -415.162111447 -415.162111447 Force two-norm initial, final = 0.800915 0.146018 Force max component initial, final = 0.62985 0.117284 Final line search alpha, max atom move = 5.10846e-07 5.9914e-08 Iterations, force evaluations = 31 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045793 | 0.045793 | 0.045793 | 0.0 | 61.46 Neigh | 0.021402 | 0.021402 | 0.021402 | 0.0 | 28.73 Comm | 0.0027831 | 0.0027831 | 0.0027831 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.004447 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 -415.15946 -415.15946 82.757843 69.286164 40.838779 138.14859 -415.15946 0 424 -415.15946 -415.15946 82.757843 69.286164 40.838779 138.14859 -415.15946 0 Loop time of 0.016223 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.159464139 -415.159464139 -415.159464139 Force two-norm initial, final = 0.203101 0.203101 Force max component initial, final = 0.16672 0.16672 Final line search alpha, max atom move = 2.28808e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013593 | 0.013593 | 0.013593 | 0.0 | 83.79 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 4.65 Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001423 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424 -415.15683 -415.15683 108.39245 82.35989 64.988307 177.82914 -415.15683 0 431 -415.15684 -415.15684 9.0654081 2.4037969 -1.4035714 26.195999 -415.15684 0 Loop time of 0.032918 on 1 procs for 7 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156831885 -415.156843847 -415.156843847 Force two-norm initial, final = 0.259519 0.0790692 Force max component initial, final = 0.214608 0.0316134 Final line search alpha, max atom move = 1.20667e-06 3.8147e-08 Iterations, force evaluations = 7 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023501 | 0.023501 | 0.023501 | 0.0 | 71.39 Neigh | 0.0060554 | 0.0060554 | 0.0060554 | 0.0 | 18.40 Comm | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002206 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431 -415.15424 -415.15424 33.006109 12.828606 22.155664 64.034058 -415.15424 0 432 -415.15424 -415.15424 33.006109 12.828606 22.155664 64.034058 -415.15424 0 Loop time of 0.0152838 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154243818 -415.154243818 -415.154243818 Force two-norm initial, final = 0.11645 0.11645 Force max component initial, final = 0.0772882 0.0772882 Final line search alpha, max atom move = 4.93568e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013043 | 0.013043 | 0.013043 | 0.0 | 85.34 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 4.91 Comm | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001056 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432 -415.15168 -415.15168 55.78444 21.119596 44.902771 101.33095 -415.15168 0 433 -415.15168 -415.15168 55.78444 21.119596 44.902771 101.33095 -415.15168 0 Loop time of 0.0147638 on 1 procs for 1 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151677305 -415.151677305 -415.151677305 Force two-norm initial, final = 0.163498 0.163498 Force max component initial, final = 0.122305 0.122305 Final line search alpha, max atom move = 3.119e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012588 | 0.012588 | 0.012588 | 0.0 | 85.26 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 5.03 Comm | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001024 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433 -415.14915 -415.14915 76.298447 27.020257 66.449073 135.42601 -415.14915 0 434 -415.14915 -415.14915 76.298447 27.020257 66.449073 135.42601 -415.14915 0 Loop time of 0.0153229 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14915344 -415.14915344 -415.14915344 Force two-norm initial, final = 0.209797 0.209797 Force max component initial, final = 0.163457 0.163457 Final line search alpha, max atom move = 2.33376e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013015 | 0.013015 | 0.013015 | 0.0 | 84.94 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 4.76 Comm | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001148 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434 -415.14668 -415.14668 96.344182 31.387206 87.442416 170.20292 -415.14668 0 435 -415.14668 -415.14668 96.344182 31.387206 87.442416 170.20292 -415.14668 0 Loop time of 0.017565 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146681021 -415.146681021 -415.146681021 Force two-norm initial, final = 0.257589 0.257589 Force max component initial, final = 0.205432 0.205432 Final line search alpha, max atom move = 1.85691e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014533 | 0.014533 | 0.014533 | 0.0 | 82.74 Neigh | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 6.43 Comm | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.06 Other | | 0.001377 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435 -415.14427 -415.14427 114.83588 33.894831 107.5074 203.10542 -415.14427 0 436 -415.14427 -415.14427 114.83588 33.894831 107.5074 203.10542 -415.14427 0 Loop time of 0.0154219 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.144267511 -415.144267511 -415.144267511 Force two-norm initial, final = 0.303391 0.303391 Force max component initial, final = 0.245145 0.245145 Final line search alpha, max atom move = 7.78049e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013162 | 0.013162 | 0.013162 | 0.0 | 85.34 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.82 Comm | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001082 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436 -415.14192 -415.14192 132.26869 34.989219 126.75626 235.0606 -415.14192 0 445 -415.14371 -415.14371 37.578589 9.0151408 41.446158 62.274469 -415.14371 0 Loop time of 0.0286212 on 1 procs for 9 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141920492 -415.14370868 -415.14370868 Force two-norm initial, final = 0.347925 0.127863 Force max component initial, final = 0.283715 0.0751569 Final line search alpha, max atom move = 5.07564e-07 3.8147e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021192 | 0.021192 | 0.021192 | 0.0 | 74.04 Neigh | 0.0045176 | 0.0045176 | 0.0045176 | 0.0 | 15.78 Comm | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001966 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 -415.14169 -415.14169 53.439666 9.8921337 59.107162 91.3197 -415.14169 0 446 -415.14169 -415.14169 53.439666 9.8921337 59.107162 91.3197 -415.14169 0 Loop time of 0.016556 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141689424 -415.141689424 -415.141689424 Force two-norm initial, final = 0.158624 0.158624 Force max component initial, final = 0.110243 0.110243 Final line search alpha, max atom move = 3.46026e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014068 | 0.014068 | 0.014068 | 0.0 | 84.97 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 4.63 Comm | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001259 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 -415.13974 -415.13974 68.420076 10.013647 76.138544 119.10804 -415.13974 0 447 -415.13974 -415.13974 68.420076 10.013647 76.138544 119.10804 -415.13974 0 Loop time of 0.0211449 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.139739474 -415.139739474 -415.139739474 Force two-norm initial, final = 0.192023 0.192023 Force max component initial, final = 0.14379 0.14379 Final line search alpha, max atom move = 2.65297e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017674 | 0.017674 | 0.017674 | 0.0 | 83.59 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 5.08 Comm | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001783 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447 -415.13787 -415.13787 82.306128 9.0238151 91.937462 145.95711 -415.13787 0 448 -415.13787 -415.13787 82.306128 9.0238151 91.937462 145.95711 -415.13787 0 Loop time of 0.0202708 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137865732 -415.137865732 -415.137865732 Force two-norm initial, final = 0.225955 0.225955 Force max component initial, final = 0.176203 0.176203 Final line search alpha, max atom move = 2.16495e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017187 | 0.017187 | 0.017187 | 0.0 | 84.79 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 3.72 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001734 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448 -415.13607 -415.13607 95.244353 7.4345022 106.95406 171.3445 -415.13607 0 449 -415.13607 -415.13607 95.244353 7.4345022 106.95406 171.3445 -415.13607 0 Loop time of 0.0194581 on 1 procs for 1 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13607341 -415.13607341 -415.13607341 Force two-norm initial, final = 0.259206 0.259206 Force max component initial, final = 0.206851 0.206851 Final line search alpha, max atom move = 1.84418e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016311 | 0.016311 | 0.016311 | 0.0 | 83.82 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 5.59 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001499 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449 -415.13437 -415.13437 107.14135 5.2308583 120.86196 195.33123 -415.13437 0 450 -415.13437 -415.13437 107.14135 5.2308583 120.86196 195.33123 -415.13437 0 Loop time of 0.017087 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134369674 -415.134369674 -415.134369674 Force two-norm initial, final = 0.291138 0.291138 Force max component initial, final = 0.235808 0.235808 Final line search alpha, max atom move = 8.08857e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014149 | 0.014149 | 0.014149 | 0.0 | 82.81 Neigh | 0.001152 | 0.001152 | 0.001152 | 0.0 | 6.74 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001289 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450 -415.13276 -415.13276 118.3776 2.8156442 134.00088 218.31626 -415.13276 0 466 -415.13498 -415.13498 27.868031 29.905495 26.690249 27.00835 -415.13498 0 Loop time of 0.03302 on 1 procs for 16 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132758713 -415.134978663 -415.134978663 Force two-norm initial, final = 0.322093 0.0816361 Force max component initial, final = 0.263556 0.0361136 Final line search alpha, max atom move = 1.65408e-06 5.97349e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023236 | 0.023236 | 0.023236 | 0.0 | 70.37 Neigh | 0.006676 | 0.006676 | 0.006676 | 0.0 | 20.22 Comm | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001991 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466 -415.13357 -415.13357 37.970587 27.629094 38.392638 47.890029 -415.13357 0 467 -415.13357 -415.13357 37.970587 27.629094 38.392638 47.890029 -415.13357 0 Loop time of 0.0199599 on 1 procs for 1 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133566566 -415.133566566 -415.133566566 Force two-norm initial, final = 0.0998033 0.0998033 Force max component initial, final = 0.0578226 0.0578226 Final line search alpha, max atom move = 6.59725e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016869 | 0.016869 | 0.016869 | 0.0 | 84.51 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 3.88 Comm | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001731 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467 -415.13225 -415.13225 47.222878 25.199377 49.093901 67.375356 -415.13225 0 469 -415.13225 -415.13225 37.969491 16.879765 39.462386 57.566322 -415.13225 0 Loop time of 0.0207839 on 1 procs for 2 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132252475 -415.132253455 -415.132253455 Force two-norm initial, final = 0.120721 0.105036 Force max component initial, final = 0.0813492 0.0695062 Final line search alpha, max atom move = 1.09766e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016379 | 0.016379 | 0.016379 | 0.0 | 78.80 Neigh | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 11.30 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001484 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -415.13104 -415.13104 46.161754 14.346619 49.068464 75.070179 -415.13104 0 470 -415.13104 -415.13104 46.161754 14.346619 49.068464 75.070179 -415.13104 0 Loop time of 0.016192 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131042484 -415.131042484 -415.131042484 Force two-norm initial, final = 0.125518 0.125518 Force max component initial, final = 0.0906411 0.0906411 Final line search alpha, max atom move = 4.20857e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013736 | 0.013736 | 0.013736 | 0.0 | 84.83 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 4.43 Comm | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001265 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470 -415.12994 -415.12994 53.686382 11.89968 57.527017 91.632448 -415.12994 0 471 -415.12994 -415.12994 53.686382 11.89968 57.527017 91.632448 -415.12994 0 Loop time of 0.019439 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129937714 -415.129937714 -415.129937714 Force two-norm initial, final = 0.145817 0.145817 Force max component initial, final = 0.110639 0.110639 Final line search alpha, max atom move = 3.44789e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01632 | 0.01632 | 0.01632 | 0.0 | 83.95 Neigh | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 4.91 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001599 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471 -415.12894 -415.12894 60.687368 9.6847327 65.198957 107.17841 -415.12894 0 472 -415.12894 -415.12894 60.687368 9.6847327 65.198957 107.17841 -415.12894 0 Loop time of 0.0181539 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128943025 -415.128943025 -415.128943025 Force two-norm initial, final = 0.165455 0.165455 Force max component initial, final = 0.129409 0.129409 Final line search alpha, max atom move = 2.94778e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01532 | 0.01532 | 0.01532 | 0.0 | 84.39 Neigh | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 5.07 Comm | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001362 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472 -415.12806 -415.12806 66.848746 7.7559213 71.561935 121.22838 -415.12806 0 474 -415.12806 -415.12806 0.6648608 -45.097649 2.1103912 44.981841 -415.12806 0 Loop time of 0.0202851 on 1 procs for 2 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12806052 -415.128061243 -415.128061243 Force two-norm initial, final = 0.183333 0.10274 Force max component initial, final = 0.146373 0.0544564 Final line search alpha, max atom move = 7.00505e-07 3.8147e-08 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016741 | 0.016741 | 0.016741 | 0.0 | 82.53 Neigh | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 7.30 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001471 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 -415.1273 -415.1273 5.9519527 -46.852842 7.3424975 57.366203 -415.1273 0 475 -415.1273 -415.1273 5.9519527 -46.852842 7.3424975 57.366203 -415.1273 0 Loop time of 0.0203049 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127295218 -415.127295218 -415.127295218 Force two-norm initial, final = 0.114345 0.114345 Force max component initial, final = 0.0692711 0.0692711 Final line search alpha, max atom move = 5.50691e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017061 | 0.017061 | 0.017061 | 0.0 | 84.03 Neigh | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 4.59 Comm | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001729 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475 -415.12665 -415.12665 10.609109 -48.289204 11.431756 68.684774 -415.12665 0 476 -415.12665 -415.12665 10.609109 -48.289204 11.431756 68.684774 -415.12665 0 Loop time of 0.0172009 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126645988 -415.126645988 -415.126645988 Force two-norm initial, final = 0.125921 0.125921 Force max component initial, final = 0.0829386 0.0829386 Final line search alpha, max atom move = 4.59942e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014542 | 0.014542 | 0.014542 | 0.0 | 84.54 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.19 Comm | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001438 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476 -415.12612 -415.12612 14.502945 -49.302463 14.499147 78.312153 -415.12612 0 477 -415.12612 -415.12612 14.502945 -49.302463 14.499147 78.312153 -415.12612 0 Loop time of 0.0175421 on 1 procs for 1 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.126123648 -415.126123648 -415.126123648 Force two-norm initial, final = 0.136309 0.136309 Force max component initial, final = 0.0945639 0.0945639 Final line search alpha, max atom move = 4.03399e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014822 | 0.014822 | 0.014822 | 0.0 | 84.49 Neigh | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 4.97 Comm | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001366 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477 -415.12571 -415.12571 17.739284 -49.914194 16.315301 86.816744 -415.12571 0 478 -415.12571 -415.12571 17.739284 -49.914194 16.315301 86.816744 -415.12571 0 Loop time of 0.0192611 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125713778 -415.125713778 -415.125713778 Force two-norm initial, final = 0.145686 0.145686 Force max component initial, final = 0.104833 0.104833 Final line search alpha, max atom move = 3.63882e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016358 | 0.016358 | 0.016358 | 0.0 | 84.93 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 3.69 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001611 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478 -415.12542 -415.12542 20.264708 -50.065556 17.008078 93.851601 -415.12542 0 479 -415.12542 -415.12542 20.264708 -50.065556 17.008078 93.851601 -415.12542 0 Loop time of 0.0148599 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125424577 -415.125424577 -415.125424577 Force two-norm initial, final = 0.153505 0.153505 Force max component initial, final = 0.113328 0.113328 Final line search alpha, max atom move = 3.36606e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012444 | 0.012444 | 0.012444 | 0.0 | 83.74 Neigh | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 6.00 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001075 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479 -415.12526 -415.12526 22.095961 -49.795686 16.614416 99.469152 -415.12526 0 480 -415.12526 -415.12526 22.095961 -49.795686 16.614416 99.469152 -415.12526 0 Loop time of 0.0171671 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1252566 -415.1252566 -415.1252566 Force two-norm initial, final = 0.159763 0.159763 Force max component initial, final = 0.120112 0.120112 Final line search alpha, max atom move = 3.17596e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014571 | 0.014571 | 0.014571 | 0.0 | 84.88 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.29 Comm | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001368 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480 -415.12521 -415.12521 23.238047 -49.088386 15.013174 103.78935 -415.12521 0 500 -415.1273 -415.1273 -419.85572 -383.56191 -492.55192 -383.45332 -415.1273 0 504 -415.12775 -415.12775 -42.422185 -40.242791 -53.634754 -33.38901 -415.12775 0 Loop time of 0.0523212 on 1 procs for 24 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.125209972 -415.127745981 -415.127745981 Force two-norm initial, final = 0.164566 0.108293 Force max component initial, final = 0.125328 0.0647736 Final line search alpha, max atom move = 8.12364e-07 5.26197e-08 Iterations, force evaluations = 24 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037167 | 0.037167 | 0.037167 | 0.0 | 71.04 Neigh | 0.0097647 | 0.0097647 | 0.0097647 | 0.0 | 18.66 Comm | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 3.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.11 Other | | 0.00357 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504 -415.12788 -415.12788 -42.374103 -39.178941 -56.230305 -31.713063 -415.12788 0 516 -415.12857 -415.12857 36.60659 27.516446 -3.5879701 85.891293 -415.12857 0 Loop time of 0.0389311 on 1 procs for 12 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127877531 -415.12857155 -415.12857155 Force two-norm initial, final = 0.108606 0.121201 Force max component initial, final = 0.0679077 0.103729 Final line search alpha, max atom move = 6.82589e-07 7.08043e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027036 | 0.027036 | 0.027036 | 0.0 | 69.45 Neigh | 0.007611 | 0.007611 | 0.007611 | 0.0 | 19.55 Comm | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.00292 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516 -415.12882 -415.12882 35.924501 28.960191 -7.4292794 86.24259 -415.12882 0 517 -415.12882 -415.12882 35.924501 28.960191 -7.4292794 86.24259 -415.12882 0 Loop time of 0.017194 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128820777 -415.128820777 -415.128820777 Force two-norm initial, final = 0.122036 0.122036 Force max component initial, final = 0.104142 0.104142 Final line search alpha, max atom move = 7.32597e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014495 | 0.014495 | 0.014495 | 0.0 | 84.30 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 4.42 Comm | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001443 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517 -415.12917 -415.12917 34.470986 30.70796 -12.406505 85.111502 -415.12917 0 518 -415.12917 -415.12917 34.470986 30.70796 -12.406505 85.111502 -415.12917 0 Loop time of 0.013443 on 1 procs for 1 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129174131 -415.129174131 -415.129174131 Force two-norm initial, final = 0.121871 0.121871 Force max component initial, final = 0.102776 0.102776 Final line search alpha, max atom move = 7.42333e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011356 | 0.011356 | 0.011356 | 0.0 | 84.47 Neigh | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 5.24 Comm | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.14 Other | | 0.0009964 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518 -415.12965 -415.12965 32.239225 32.582743 -18.456228 82.59116 -415.12965 0 519 -415.12965 -415.12965 32.239225 32.582743 -18.456228 82.59116 -415.12965 0 Loop time of 0.013963 on 1 procs for 1 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129645352 -415.129645352 -415.129645352 Force two-norm initial, final = 0.121001 0.121001 Force max component initial, final = 0.0997325 0.0997325 Final line search alpha, max atom move = 7.64985e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01188 | 0.01188 | 0.01188 | 0.0 | 85.08 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 5.18 Comm | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.25 Other | | 0.0009546 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519 -415.13022 -415.13022 29.155942 34.659383 -25.862318 78.670762 -415.13022 0 520 -415.13022 -415.13022 29.155942 34.659383 -25.862318 78.670762 -415.13022 0 Loop time of 0.0143101 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130224738 -415.130224738 -415.130224738 Force two-norm initial, final = 0.119904 0.119904 Force max component initial, final = 0.0949985 0.0949985 Final line search alpha, max atom move = 8.03107e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012074 | 0.012074 | 0.012074 | 0.0 | 84.37 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 5.25 Comm | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001062 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520 -415.13091 -415.13091 25.302365 36.763989 -34.172633 73.315741 -415.13091 0 521 -415.13091 -415.13091 25.302365 36.763989 -34.172633 73.315741 -415.13091 0 Loop time of 0.0154209 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130909422 -415.130909422 -415.130909422 Force two-norm initial, final = 0.11888 0.11888 Force max component initial, final = 0.0885321 0.0885321 Final line search alpha, max atom move = 8.61766e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012906 | 0.012906 | 0.012906 | 0.0 | 83.69 Neigh | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 5.92 Comm | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001152 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521 -415.1317 -415.1317 20.872872 39.021852 -43.540159 67.136924 -415.1317 0 529 -415.13203 -415.13203 6.6093418 25.790617 -20.62543 14.662838 -415.13203 0 Loop time of 0.025275 on 1 procs for 8 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131697297 -415.132028801 -415.132028801 Force two-norm initial, final = 0.11915 0.0642016 Force max component initial, final = 0.0810709 0.0311439 Final line search alpha, max atom move = 2.32938e-06 7.25457e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020426 | 0.020426 | 0.020426 | 0.0 | 80.81 Neigh | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 8.92 Comm | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001827 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529 -415.13292 -415.13292 0.8612254 27.687537 -31.367987 6.2641259 -415.13292 0 530 -415.13292 -415.13292 0.8612254 27.687537 -31.367987 6.2641259 -415.13292 0 Loop time of 0.015018 on 1 procs for 1 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132918611 -415.132918611 -415.132918611 Force two-norm initial, final = 0.0700271 0.0700271 Force max component initial, final = 0.0378792 0.0378792 Final line search alpha, max atom move = 2.01414e-06 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013421 | 0.013421 | 0.013421 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001191 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530 -415.1339 -415.1339 -5.5386004 29.613668 -43.02348 -3.2059889 -415.1339 0 531 -415.1339 -415.1339 -5.5386004 29.613668 -43.02348 -3.2059889 -415.1339 0 Loop time of 0.0152781 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133903038 -415.133903038 -415.133903038 Force two-norm initial, final = 0.0800288 0.0800288 Force max component initial, final = 0.0519541 0.0519541 Final line search alpha, max atom move = 1.46849e-06 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013602 | 0.013602 | 0.013602 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001228 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531 -415.13498 -415.13498 -13.095274 31.348511 -55.77143 -14.862902 -415.13498 0 533 -415.13498 -415.13498 38.246172 42.57014 37.047288 35.121088 -415.13498 0 Loop time of 0.021214 on 1 procs for 2 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134977753 -415.134984447 -415.134984447 Force two-norm initial, final = 0.0941755 0.0947634 Force max component initial, final = 0.0673482 0.0514006 Final line search alpha, max atom move = 8.8082e-07 4.52746e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018621 | 0.018621 | 0.018621 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.13 Other | | 0.001917 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533 -415.13615 -415.13615 29.50971 43.50677 23.027675 21.994683 -415.13615 0 534 -415.13615 -415.13615 29.50971 43.50677 23.027675 21.994683 -415.13615 0 Loop time of 0.0157521 on 1 procs for 1 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136146612 -415.136146612 -415.136146612 Force two-norm initial, final = 0.0836833 0.0836833 Force max component initial, final = 0.0525343 0.0525343 Final line search alpha, max atom move = 1.45227e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014056 | 0.014056 | 0.014056 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001267 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534 -415.13739 -415.13739 20.579778 44.270702 8.6380745 8.8305579 -415.13739 0 535 -415.13739 -415.13739 20.579778 44.270702 8.6380745 8.8305579 -415.13739 0 Loop time of 0.014185 on 1 procs for 1 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.137388729 -415.137388729 -415.137388729 Force two-norm initial, final = 0.078271 0.078271 Force max component initial, final = 0.0534567 0.0534567 Final line search alpha, max atom move = 1.42721e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012764 | 0.012764 | 0.012764 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001041 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535 -415.13871 -415.13871 10.431001 43.869047 -6.6503709 -5.9256729 -415.13871 0 536 -415.13871 -415.13871 10.431001 43.869047 -6.6503709 -5.9256729 -415.13871 0 Loop time of 0.0145531 on 1 procs for 1 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13870584 -415.13870584 -415.13870584 Force two-norm initial, final = 0.0794584 0.0794584 Force max component initial, final = 0.0529717 0.0529717 Final line search alpha, max atom move = 1.44028e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013003 | 0.013003 | 0.013003 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001163 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536 -415.14009 -415.14009 -1.1496785 42.735985 -23.033685 -23.151336 -415.14009 0 541 -415.14044 -415.14044 54.777068 18.365448 48.009052 97.956705 -415.14044 0 Loop time of 0.0221519 on 1 procs for 5 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.140092667 -415.140444713 -415.140444713 Force two-norm initial, final = 0.0897288 0.139154 Force max component initial, final = 0.0516035 0.118292 Final line search alpha, max atom move = 4.90021e-07 5.79655e-08 Iterations, force evaluations = 5 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017937 | 0.017937 | 0.017937 | 0.0 | 80.97 Neigh | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 8.13 Comm | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Other | | 0.00173 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541 -415.14194 -415.14194 42.033764 16.223191 30.54701 79.331092 -415.14194 0 542 -415.14194 -415.14194 42.033764 16.223191 30.54701 79.331092 -415.14194 0 Loop time of 0.0154738 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.141940725 -415.141940725 -415.141940725 Force two-norm initial, final = 0.111591 0.111591 Force max component initial, final = 0.095783 0.095783 Final line search alpha, max atom move = 7.96529e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013031 | 0.013031 | 0.013031 | 0.0 | 84.21 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 4.94 Comm | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001212 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542 -415.14349 -415.14349 28.37524 12.696053 12.386258 60.043408 -415.14349 0 543 -415.14349 -415.14349 28.37524 12.696053 12.386258 60.043408 -415.14349 0 Loop time of 0.016083 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.143494894 -415.143494894 -415.143494894 Force two-norm initial, final = 0.0857119 0.0857119 Force max component initial, final = 0.0724954 0.0724954 Final line search alpha, max atom move = 1.0524e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013537 | 0.013537 | 0.013537 | 0.0 | 84.17 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 4.58 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001323 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543 -415.1451 -415.1451 12.767193 7.8037887 -6.9772338 37.475025 -415.1451 0 544 -415.1451 -415.1451 12.767193 7.8037887 -6.9772338 37.475025 -415.1451 0 Loop time of 0.0135999 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.145099522 -415.145099522 -415.145099522 Force two-norm initial, final = 0.063656 0.063656 Force max component initial, final = 0.0452467 0.0452467 Final line search alpha, max atom move = 1.68618e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011509 | 0.011509 | 0.011509 | 0.0 | 84.63 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 5.43 Comm | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.07 Other | | 0.0009613 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544 -415.14675 -415.14675 -4.2914774 0.87172572 -27.256088 13.50993 -415.14675 0 546 -415.14675 -415.14675 33.303951 28.399414 55.907969 15.604468 -415.14675 0 Loop time of 0.0147519 on 1 procs for 2 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.146745601 -415.146751093 -415.146751093 Force two-norm initial, final = 0.0594712 0.0907068 Force max component initial, final = 0.0329085 0.0675057 Final line search alpha, max atom move = 1.37541e-06 9.28477e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01261 | 0.01261 | 0.01261 | 0.0 | 85.48 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.89 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.000998 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546 -415.14843 -415.14843 14.966165 19.528078 34.957336 -9.5869202 -415.14843 0 547 -415.14843 -415.14843 14.966165 19.528078 34.957336 -9.5869202 -415.14843 0 Loop time of 0.0140519 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.14843281 -415.14843281 -415.14843281 Force two-norm initial, final = 0.0713218 0.0713218 Force max component initial, final = 0.042205 0.042205 Final line search alpha, max atom move = 1.8077e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012653 | 0.012653 | 0.012653 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001023 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547 -415.15014 -415.15014 -4.5544697 8.607027 13.469636 -35.740072 -415.15014 0 549 -415.15016 -415.15016 27.313189 16.020253 9.3042688 56.615045 -415.15016 0 Loop time of 0.018482 on 1 procs for 2 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.150140991 -415.150157972 -415.150157972 Force two-norm initial, final = 0.0740424 0.0915909 Force max component initial, final = 0.0431501 0.0683586 Final line search alpha, max atom move = 1.1173e-06 7.63769e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015432 | 0.015432 | 0.015432 | 0.0 | 83.50 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 5.90 Comm | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001418 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549 -415.15189 -415.15189 6.0126128 2.6102688 -13.101581 28.529151 -415.15189 0 556 -415.15248 -415.15248 29.172786 35.116641 31.884254 20.517464 -415.15248 0 Loop time of 0.0273242 on 1 procs for 7 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.151887658 -415.152480072 -415.152480072 Force two-norm initial, final = 0.0740766 0.0794176 Force max component initial, final = 0.0344424 0.0423948 Final line search alpha, max atom move = 1.53052e-06 6.4886e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020218 | 0.020218 | 0.020218 | 0.0 | 73.99 Neigh | 0.004179 | 0.004179 | 0.004179 | 0.0 | 15.29 Comm | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002003 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556 -415.15437 -415.15437 5.766862 19.848425 8.5301152 -11.077954 -415.15437 0 557 -415.15437 -415.15437 5.766862 19.848425 8.5301152 -11.077954 -415.15437 0 Loop time of 0.016886 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.154372923 -415.154372923 -415.154372923 Force two-norm initial, final = 0.0544093 0.0544093 Force max component initial, final = 0.023961 0.023961 Final line search alpha, max atom move = 3.18409e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014939 | 0.014939 | 0.014939 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001469 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557 -415.15627 -415.15627 -18.880474 1.7368328 -15.282087 -43.096167 -415.15627 0 564 -415.15654 -415.15654 0.059951823 -12.779546 23.022562 -10.063161 -415.15654 0 Loop time of 0.0252361 on 1 procs for 7 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156272092 -415.156543769 -415.156543769 Force two-norm initial, final = 0.0709576 0.0540984 Force max component initial, final = 0.0520256 0.0277931 Final line search alpha, max atom move = 2.74833e-06 7.63847e-08 Iterations, force evaluations = 7 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019017 | 0.019017 | 0.019017 | 0.0 | 75.36 Neigh | 0.003639 | 0.003639 | 0.003639 | 0.0 | 14.42 Comm | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.001728 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564 -415.15844 -415.15844 -26.060005 -33.900116 -1.1357601 -43.14414 -415.15844 0 566 -415.15844 -415.15844 22.797098 18.876938 37.860848 11.653509 -415.15844 0 Loop time of 0.0160081 on 1 procs for 2 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.15844166 -415.158444069 -415.158444069 Force two-norm initial, final = 0.080659 0.0701087 Force max component initial, final = 0.0520818 0.0457011 Final line search alpha, max atom move = 1.70503e-06 7.79216e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013289 | 0.013289 | 0.013289 | 0.0 | 83.01 Neigh | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 6.70 Comm | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001179 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566 -415.16033 -415.16033 -5.3418873 -5.228161 12.971488 -23.768989 -415.16033 0 587 -415.16113 -415.16113 6.972351 -5.7150586 14.102152 12.52996 -415.16113 0 Loop time of 0.0390031 on 1 procs for 21 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.160333941 -415.161131829 -415.161131829 Force two-norm initial, final = 0.0618657 0.0345476 Force max component initial, final = 0.028691 0.0170208 Final line search alpha, max atom move = 8.65421e-06 1.47301e-07 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028775 | 0.028775 | 0.028775 | 0.0 | 73.78 Neigh | 0.0062611 | 0.0062611 | 0.0062611 | 0.0 | 16.05 Comm | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.00264 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587 -415.16315 -415.16315 -22.691642 -32.582057 -11.11595 -24.376919 -415.16315 0 589 -415.16316 -415.16316 7.5642049 1.0305526 16.464627 5.197435 -415.16316 0 Loop time of 0.017586 on 1 procs for 2 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.163147376 -415.163163638 -415.163163638 Force two-norm initial, final = 0.0570871 0.033162 Force max component initial, final = 0.039327 0.0198724 Final line search alpha, max atom move = 9.52212e-06 1.89227e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014611 | 0.014611 | 0.014611 | 0.0 | 83.08 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 6.08 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001388 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589 -415.16516 -415.16516 -23.965457 -29.260911 -9.1344538 -33.501007 -415.16516 0 597 -415.16525 -415.16525 9.2206394 14.720039 -17.914465 30.856344 -415.16525 0 Loop time of 0.0280149 on 1 procs for 8 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.165157794 -415.165248054 -415.165248054 Force two-norm initial, final = 0.0632039 0.0505181 Force max component initial, final = 0.0404346 0.0372437 Final line search alpha, max atom move = 3.58881e-06 1.3366e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020496 | 0.020496 | 0.020496 | 0.0 | 73.16 Neigh | 0.0037422 | 0.0037422 | 0.0037422 | 0.0 | 13.36 Comm | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 6.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001991 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597 -415.16726 -415.16726 -23.401024 -18.3023 -43.746165 -8.1546059 -415.16726 0 600 -415.16728 -415.16728 36.411576 27.200318 72.279909 9.7545011 -415.16728 0 601 -415.16728 -415.16728 36.411576 27.200318 72.279909 9.7545011 -415.16728 0 Loop time of 0.022315 on 1 procs for 4 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.167258179 -415.167278571 -415.167278571 Force two-norm initial, final = 0.0620979 0.096267 Force max component initial, final = 0.0527972 0.0872387 Final line search alpha, max atom move = 8.64164e-07 7.53886e-08 Iterations, force evaluations = 4 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018406 | 0.018406 | 0.018406 | 0.0 | 82.48 Neigh | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 6.64 Comm | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 2.96 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.06 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001733 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601 -415.16925 -415.16925 1.4393474 -9.5482066 45.735868 -31.86962 -415.16925 0 614 -415.16947 -415.16947 2.026654 8.1282237 1.8051476 -3.8534093 -415.16947 0 Loop time of 0.033514 on 1 procs for 13 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.169254175 -415.169470823 -415.169470823 Force two-norm initial, final = 0.0743206 0.0258941 Force max component initial, final = 0.0551946 0.00980942 Final line search alpha, max atom move = 1.52588e-05 1.4968e-07 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026871 | 0.026871 | 0.026871 | 0.0 | 80.18 Neigh | 0.0031748 | 0.0031748 | 0.0031748 | 0.0 | 9.47 Comm | 0.001008 | 0.001008 | 0.001008 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002432 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614 -415.17147 -415.17147 -34.317326 -31.641389 -24.944539 -46.366051 -415.17147 0 628 -415.17162 -415.17162 47.356488 5.657795 38.086266 98.325404 -415.17162 0 Loop time of 0.0339398 on 1 procs for 14 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.17146635 -415.171618171 -415.171618171 Force two-norm initial, final = 0.0803877 0.128376 Force max component initial, final = 0.0559541 0.118664 Final line search alpha, max atom move = 6.42939e-07 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023373 | 0.023373 | 0.023373 | 0.0 | 68.87 Neigh | 0.0071723 | 0.0071723 | 0.0071723 | 0.0 | 21.13 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002214 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628 -415.17362 -415.17362 9.8101631 -36.720798 11.146497 55.00479 -415.17362 0 629 -415.17362 -415.17362 9.8101631 -36.720798 11.146497 55.00479 -415.17362 0 Loop time of 0.019562 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.173624505 -415.173624505 -415.173624505 Force two-norm initial, final = 0.0841434 0.0841434 Force max component initial, final = 0.0663711 0.0663711 Final line search alpha, max atom move = 1.1495e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016692 | 0.016692 | 0.016692 | 0.0 | 85.33 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 3.94 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.14 Other | | 0.001541 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629 -415.17557 -415.17557 -28.338823 -81.972863 -14.673413 11.629808 -415.17557 0 631 -415.17558 -415.17558 28.020186 -0.97583639 37.55634 47.480053 -415.17558 0 Loop time of 0.0148649 on 1 procs for 2 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.175571492 -415.17557612 -415.17557612 Force two-norm initial, final = 0.10722 0.0808471 Force max component initial, final = 0.098912 0.0572866 Final line search alpha, max atom move = 1.19855e-06 6.86608e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012647 | 0.012647 | 0.012647 | 0.0 | 85.08 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 5.04 Comm | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001055 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631 -415.17746 -415.17746 -10.314718 -48.181858 12.905431 4.3322735 -415.17746 0 633 -415.17747 -415.17747 32.576778 32.002248 34.00892 31.719164 -415.17747 0 Loop time of 0.0152481 on 1 procs for 2 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1774606 -415.177465781 -415.177465781 Force two-norm initial, final = 0.0768182 0.0828876 Force max component initial, final = 0.058134 0.0410302 Final line search alpha, max atom move = 1.33957e-06 5.49629e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013071 | 0.013071 | 0.013071 | 0.0 | 85.72 Neigh | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 4.85 Comm | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001022 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633 -415.17928 -415.17928 -6.2769407 -17.542546 9.6125939 -10.90087 -415.17928 0 641 -415.17976 -415.17976 34.464725 -10.300669 -11.171232 124.86607 -415.17976 0 Loop time of 0.0270951 on 1 procs for 8 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.179283324 -415.179760272 -415.179760272 Force two-norm initial, final = 0.0663497 0.154768 Force max component initial, final = 0.0232129 0.150671 Final line search alpha, max atom move = 4.47666e-07 6.74504e-08 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022276 | 0.022276 | 0.022276 | 0.0 | 82.21 Neigh | 0.002223 | 0.002223 | 0.002223 | 0.0 | 8.20 Comm | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001806 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641 -415.18169 -415.18169 -4.8762464 -60.785848 -35.321002 81.47811 -415.18169 0 643 -415.18169 -415.18169 6.9670999 -24.684266 -8.6952939 54.28086 -415.18169 0 Loop time of 0.0203431 on 1 procs for 2 steps with 116 atoms 118.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.181686447 -415.181688435 -415.181688435 Force two-norm initial, final = 0.133454 0.0789412 Force max component initial, final = 0.0982938 0.0654783 Final line search alpha, max atom move = 1.16518e-06 7.62939e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015832 | 0.015832 | 0.015832 | 0.0 | 77.83 Neigh | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 9.04 Comm | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001514 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643 -415.18353 -415.18353 -31.676535 -75.94342 -31.815597 12.729413 -415.18353 0 645 -415.18353 -415.18353 24.870924 -1.0856645 27.079692 48.618744 -415.18353 0 Loop time of 0.0148401 on 1 procs for 2 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.183526161 -415.183530208 -415.183530208 Force two-norm initial, final = 0.107016 0.0765326 Force max component initial, final = 0.0916158 0.0586472 Final line search alpha, max atom move = 1.17367e-06 6.88327e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012668 | 0.012668 | 0.012668 | 0.0 | 85.36 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 5.07 Comm | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001002 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645 -415.18528 -415.18528 -13.706442 -52.73966 4.6129598 7.0073754 -415.18528 0 647 -415.18528 -415.18528 32.608601 24.472539 38.016169 35.337095 -415.18528 0 Loop time of 0.0215509 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.185275786 -415.185280162 -415.185280162 Force two-norm initial, final = 0.0791413 0.0830508 Force max component initial, final = 0.0636188 0.045855 Final line search alpha, max atom move = 1.48924e-06 6.82892e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018369 | 0.018369 | 0.018369 | 0.0 | 85.23 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 3.60 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001778 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 -415.18691 -415.18691 -4.0145851 -26.478569 17.112021 -2.6772074 -415.18691 0 649 -415.18692 -415.18692 35.682971 68.252803 5.5624778 33.233633 -415.18692 0 Loop time of 0.0148139 on 1 procs for 2 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.186911255 -415.186920821 -415.186920821 Force two-norm initial, final = 0.0677757 0.10732 Force max component initial, final = 0.0319386 0.0823324 Final line search alpha, max atom move = 6.78119e-07 5.58312e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013352 | 0.013352 | 0.013352 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001073 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649 -415.18846 -415.18846 -0.12019788 18.343241 -13.910217 -4.793618 -415.18846 0 654 -415.18919 -415.18919 19.873338 -36.468815 31.819038 64.269792 -415.18919 0 Loop time of 0.0189562 on 1 procs for 5 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.188463324 -415.189186716 -415.189186716 Force two-norm initial, final = 0.0721601 0.106128 Force max component initial, final = 0.0242787 0.0775253 Final line search alpha, max atom move = 9.84117e-07 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015563 | 0.015563 | 0.015563 | 0.0 | 82.10 Neigh | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 7.57 Comm | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001401 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654 -415.19079 -415.19079 -13.775449 -83.176255 12.981074 28.868834 -415.19079 0 656 -415.1908 -415.1908 33.286486 18.404257 40.707254 40.747948 -415.1908 0 Loop time of 0.014735 on 1 procs for 2 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.190794186 -415.190803474 -415.190803474 Force two-norm initial, final = 0.114994 0.0837191 Force max component initial, final = 0.100317 0.0491401 Final line search alpha, max atom move = 1.22146e-06 6.00228e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012582 | 0.012582 | 0.012582 | 0.0 | 85.39 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.95 Comm | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.00101 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656 -415.19227 -415.19227 2.2071689 -25.694549 24.003617 8.3124393 -415.19227 0 658 -415.19227 -415.19227 1.9286391 -25.169149 23.075788 7.8792786 -415.19227 0 Loop time of 0.015589 on 1 procs for 2 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.192270366 -415.192270531 -415.192270531 Force two-norm initial, final = 0.0608221 0.0598867 Force max component initial, final = 0.0309877 0.0303542 Final line search alpha, max atom move = 2.51346e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014036 | 0.014036 | 0.014036 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.13 Other | | 0.001139 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658 -415.19358 -415.19358 -25.677788 -65.173033 8.7083515 -20.568684 -415.19358 0 660 -415.19358 -415.19358 28.783136 9.9088963 47.05721 29.383302 -415.19358 0 Loop time of 0.0137641 on 1 procs for 2 steps with 116 atoms 116.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.193579383 -415.19358325 -415.19358325 Force two-norm initial, final = 0.0948027 0.081885 Force max component initial, final = 0.078599 0.0567466 Final line search alpha, max atom move = 1.20009e-06 6.81012e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012361 | 0.012361 | 0.012361 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.07 Other | | 0.001041 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660 -415.19473 -415.19473 4.5073531 -25.498745 34.613514 4.40729 -415.19473 0 662 -415.19473 -415.19473 1.9640306 -24.189244 28.039277 2.0420597 -415.19473 0 Loop time of 0.0151832 on 1 procs for 2 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.194726367 -415.194727361 -415.194727361 Force two-norm initial, final = 0.0721069 0.0669481 Force max component initial, final = 0.041741 0.0338129 Final line search alpha, max atom move = 2.25636e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013623 | 0.013623 | 0.013623 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001137 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662 -415.19569 -415.19569 -18.41163 -54.026792 17.964538 -19.172637 -415.19569 0 664 -415.19571 -415.19571 38.176078 29.914268 48.908282 35.705682 -415.19571 0 Loop time of 0.0146282 on 1 procs for 2 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.195688599 -415.195709078 -415.195709078 Force two-norm initial, final = 0.0904283 0.0977801 Force max component initial, final = 0.065152 0.0589736 Final line search alpha, max atom move = 9.30135e-07 5.48534e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013236 | 0.013236 | 0.013236 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.06 Other | | 0.001043 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664 -415.19648 -415.19648 22.011905 5.5141479 41.490953 19.030614 -415.19648 0 665 -415.19648 -415.19648 22.011905 5.5141479 41.490953 19.030614 -415.19648 0 Loop time of 0.0190818 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.196476632 -415.196476632 -415.196476632 Force two-norm initial, final = 0.080138 0.080138 Force max component initial, final = 0.050031 0.050031 Final line search alpha, max atom move = 1.52493e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016812 | 0.016812 | 0.016812 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001724 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665 -415.19704 -415.19704 10.374295 -12.498404 36.302821 7.3184682 -415.19704 0 666 -415.19704 -415.19704 10.374295 -12.498404 36.302821 7.3184682 -415.19704 0 Loop time of 0.0160789 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197035966 -415.197035966 -415.197035966 Force two-norm initial, final = 0.07684 0.07684 Force max component initial, final = 0.043775 0.043775 Final line search alpha, max atom move = 1.74287e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014311 | 0.014311 | 0.014311 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001345 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666 -415.19736 -415.19736 3.6981586 -23.15379 33.7112 0.53706566 -415.19736 0 672 -415.1982 -415.1982 69.729744 -10.08276 133.80208 85.46991 -415.1982 0 Loop time of 0.030673 on 1 procs for 6 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.197355732 -415.198200641 -415.198200641 Force two-norm initial, final = 0.0795379 0.196667 Force max component initial, final = 0.0406499 0.161337 Final line search alpha, max atom move = 1.89043e-07 3.04997e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025867 | 0.025867 | 0.025867 | 0.0 | 84.33 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 3.50 Comm | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.00284 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672 -415.19831 -415.19831 67.754238 -12.83653 132.6942 83.405046 -415.19831 0 673 -415.19831 -415.19831 67.754238 -12.83653 132.6942 83.405046 -415.19831 0 Loop time of 0.0140619 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.198305915 -415.198305915 -415.198305915 Force two-norm initial, final = 0.194456 0.194456 Force max component initial, final = 0.159989 0.159989 Final line search alpha, max atom move = 2.38435e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012546 | 0.012546 | 0.012546 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.001127 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 0 0) to (4.96044 2.86391 135.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61392 5.72782 7.01512 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -414.67824 -414.67824 1832.298 632.44039 632.44039 4232.0133 -414.67824 0 21 -415.02004 -415.02004 -20.067074 33.541932 33.541932 -127.28509 -415.02004 0 Loop time of 0.0493901 on 1 procs for 21 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.67823677 -415.020044122 -415.020044122 Force two-norm initial, final = 5.63251 0.324284 Force max component initial, final = 5.0893 0.152793 Final line search alpha, max atom move = 6.24163e-08 9.53674e-09 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031819 | 0.031819 | 0.031819 | 0.0 | 64.42 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 24.34 Comm | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003667 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15518 ave 15518 max 15518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15518 Ave neighs/atom = 133.776 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -415.06239 -415.06239 -936.87359 -658.84829 -634.69257 -1517.0799 -415.06239 0 51 -415.24385 -415.24385 44.989836 37.631792 34.82755 62.510166 -415.24385 0 Loop time of 0.059947 on 1 procs for 30 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062390607 -415.243851148 -415.243851148 Force two-norm initial, final = 2.39459 0.18577 Force max component initial, final = 1.83091 0.0754876 Final line search alpha, max atom move = 2.5267e-07 1.90735e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035839 | 0.035839 | 0.035839 | 0.0 | 59.78 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 30.27 Comm | 0.0024345 | 0.0024345 | 0.0024345 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003525 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -415.09982 -415.09982 1287.7986 724.96979 957.9183 2180.5077 -415.09982 0 67 -415.13476 -415.13476 209.27717 318.50669 212.31554 97.009288 -415.13476 0 Loop time of 0.0382481 on 1 procs for 16 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.099818188 -415.134764319 -415.134764319 Force two-norm initial, final = 3.03823 0.50407 Force max component initial, final = 2.62453 0.38419 Final line search alpha, max atom move = 3.70006e-08 1.42153e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026634 | 0.026634 | 0.026634 | 0.0 | 69.63 Neigh | 0.0077355 | 0.0077355 | 0.0077355 | 0.0 | 20.22 Comm | 0.001338 | 0.001338 | 0.001338 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.00251 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 19 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -415.1337 -415.1337 221.31699 318.07881 219.86482 126.00733 -415.1337 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -415.1337 -415.1337 221.31699 318.07881 219.86482 126.00733 -415.1337 0 68 -415.1337 -415.1337 221.31699 318.07881 219.86482 126.00733 -415.1337 0 Loop time of 0.0166039 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13370233 -415.13370233 -415.13370233 Force two-norm initial, final = 0.518354 0.518354 Force max component initial, final = 0.383499 0.383499 Final line search alpha, max atom move = 2.48677e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014806 | 0.014806 | 0.014806 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001347 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -415.13267 -415.13267 233.2767 317.69296 227.08056 155.05657 -415.13267 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -415.13267 -415.13267 233.2767 317.69296 227.08056 155.05657 -415.13267 0 69 -415.13267 -415.13267 233.2767 317.69296 227.08056 155.05657 -415.13267 0 Loop time of 0.0229249 on 1 procs for 1 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132671458 -415.132671458 -415.132671458 Force two-norm initial, final = 0.534696 0.534696 Force max component initial, final = 0.383033 0.383033 Final line search alpha, max atom move = 2.48979e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020172 | 0.020172 | 0.020172 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.00205 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -415.13167 -415.13167 245.03084 317.32926 233.95049 183.81276 -415.13167 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -415.13167 -415.13167 245.03084 317.32926 233.95049 183.81276 -415.13167 0 70 -415.13167 -415.13167 245.03084 317.32926 233.95049 183.81276 -415.13167 0 Loop time of 0.0213811 on 1 procs for 1 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13167146 -415.13167146 -415.13167146 Force two-norm initial, final = 0.552592 0.552592 Force max component initial, final = 0.382595 0.382595 Final line search alpha, max atom move = 2.49265e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018831 | 0.018831 | 0.018831 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001942 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -415.1307 -415.1307 256.67458 317.15116 240.82875 212.04383 -415.1307 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -415.1307 -415.1307 256.67458 317.15116 240.82875 212.04383 -415.1307 0 71 -415.1307 -415.1307 256.67458 317.15116 240.82875 212.04383 -415.1307 0 Loop time of 0.0199308 on 1 procs for 1 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130703438 -415.130703438 -415.130703438 Force two-norm initial, final = 0.572038 0.572038 Force max component initial, final = 0.38238 0.38238 Final line search alpha, max atom move = 2.49405e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017628 | 0.017628 | 0.017628 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001742 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -415.12977 -415.12977 267.74135 316.57418 246.90534 239.74453 -415.12977 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -415.12977 -415.12977 267.74135 316.57418 246.90534 239.74453 -415.12977 0 72 -415.12977 -415.12977 267.74135 316.57418 246.90534 239.74453 -415.12977 0 Loop time of 0.0175869 on 1 procs for 1 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129767373 -415.129767373 -415.129767373 Force two-norm initial, final = 0.591801 0.591801 Force max component initial, final = 0.381685 0.381685 Final line search alpha, max atom move = 2.49859e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014928 | 0.014928 | 0.014928 | 0.0 | 84.88 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.10 Comm | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001389 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -415.12886 -415.12886 279.21681 316.49988 253.21845 267.9321 -415.12886 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -415.12886 -415.12886 279.21681 316.49988 253.21845 267.9321 -415.12886 0 79 -415.13477 -415.13477 155.40408 221.05146 113.33287 131.82792 -415.13477 0 Loop time of 0.0225081 on 1 procs for 7 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.128864098 -415.134768572 -415.134768572 Force two-norm initial, final = 0.613709 0.401224 Force max component initial, final = 0.381595 0.26655 Final line search alpha, max atom move = 4.96316e-08 1.32293e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018679 | 0.018679 | 0.018679 | 0.0 | 82.99 Neigh | 0.00142 | 0.00142 | 0.00142 | 0.0 | 6.31 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001711 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79 -415.13511 -415.13511 150.2363 220.9494 110.30967 119.44984 -415.13511 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79 -415.13511 -415.13511 150.2363 220.9494 110.30967 119.44984 -415.13511 0 80 -415.13511 -415.13511 150.2363 220.9494 110.30967 119.44984 -415.13511 0 Loop time of 0.0179939 on 1 procs for 1 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135114648 -415.135114648 -415.135114648 Force two-norm initial, final = 0.394245 0.394245 Force max component initial, final = 0.266467 0.266467 Final line search alpha, max atom move = 7.15791e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015888 | 0.015888 | 0.015888 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001585 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80 -415.13494 -415.13494 152.84227 221.01711 111.83222 125.67749 -415.13494 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80 -415.13494 -415.13494 152.84227 221.01711 111.83222 125.67749 -415.13494 0 81 -415.13494 -415.13494 152.84227 221.01711 111.83222 125.67749 -415.13494 0 Loop time of 0.0147278 on 1 procs for 1 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134940706 -415.134940706 -415.134940706 Force two-norm initial, final = 0.397727 0.397727 Force max component initial, final = 0.266549 0.266549 Final line search alpha, max atom move = 7.15572e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013237 | 0.013237 | 0.013237 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Other | | 0.001107 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81 -415.13477 -415.13477 155.40408 221.05146 113.33287 131.82792 -415.13477 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81 -415.13477 -415.13477 155.40408 221.05146 113.33287 131.82792 -415.13477 0 82 -415.13477 -415.13477 155.40408 221.05146 113.33287 131.82792 -415.13477 0 Loop time of 0.0147851 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134768572 -415.134768572 -415.134768572 Force two-norm initial, final = 0.40126 0.40126 Force max component initial, final = 0.26659 0.26659 Final line search alpha, max atom move = 7.1546e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013245 | 0.013245 | 0.013245 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001132 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 82 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82 -415.1346 -415.1346 157.9741 221.10854 114.78568 138.02809 -415.1346 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82 -415.1346 -415.1346 157.9741 221.10854 114.78568 138.02809 -415.1346 0 83 -415.1346 -415.1346 157.9741 221.10854 114.78568 138.02809 -415.1346 0 Loop time of 0.0199678 on 1 procs for 1 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134598188 -415.134598188 -415.134598188 Force two-norm initial, final = 0.404935 0.404935 Force max component initial, final = 0.266659 0.266659 Final line search alpha, max atom move = 7.15276e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017663 | 0.017663 | 0.017663 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001729 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 -415.13443 -415.13443 160.52224 221.13094 116.14011 144.29567 -415.13443 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 -415.13443 -415.13443 160.52224 221.13094 116.14011 144.29567 -415.13443 0 84 -415.13443 -415.13443 160.52224 221.13094 116.14011 144.29567 -415.13443 0 Loop time of 0.014272 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134429539 -415.134429539 -415.134429539 Force two-norm initial, final = 0.408696 0.408696 Force max component initial, final = 0.266686 0.266686 Final line search alpha, max atom move = 7.15203e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012777 | 0.012777 | 0.012777 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001096 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 -415.13426 -415.13426 163.06379 221.0788 117.43945 150.67311 -415.13426 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 -415.13426 -415.13426 163.06379 221.0788 117.43945 150.67311 -415.13426 0 85 -415.13426 -415.13426 163.06379 221.0788 117.43945 150.67311 -415.13426 0 Loop time of 0.016232 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134262733 -415.134262733 -415.134262733 Force two-norm initial, final = 0.412555 0.412555 Force max component initial, final = 0.266623 0.266623 Final line search alpha, max atom move = 7.15372e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014392 | 0.014392 | 0.014392 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001402 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 85 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 -415.1341 -415.1341 165.7425 221.10823 118.84022 157.27905 -415.1341 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 -415.1341 -415.1341 165.7425 221.10823 118.84022 157.27905 -415.1341 0 86 -415.1341 -415.1341 165.7425 221.10823 118.84022 157.27905 -415.1341 0 Loop time of 0.0143371 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13409789 -415.13409789 -415.13409789 Force two-norm initial, final = 0.41676 0.41676 Force max component initial, final = 0.266659 0.266659 Final line search alpha, max atom move = 7.15277e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012829 | 0.012829 | 0.012829 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.001119 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 -415.13393 -415.13393 168.65638 221.36095 120.4125 164.1957 -415.13393 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 -415.13393 -415.13393 168.65638 221.36095 120.4125 164.1957 -415.13393 0 87 -415.13393 -415.13393 168.65638 221.36095 120.4125 164.1957 -415.13393 0 Loop time of 0.0200891 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133934961 -415.133934961 -415.133934961 Force two-norm initial, final = 0.42149 0.42149 Force max component initial, final = 0.266964 0.266964 Final line search alpha, max atom move = 3.5723e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016755 | 0.016755 | 0.016755 | 0.0 | 83.40 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 5.48 Comm | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001654 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 87 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87 -415.13377 -415.13377 171.6575 221.7154 122.01535 171.24175 -415.13377 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87 -415.13377 -415.13377 171.6575 221.7154 122.01535 171.24175 -415.13377 0 88 -415.13377 -415.13377 171.6575 221.7154 122.01535 171.24175 -415.13377 0 Loop time of 0.0187001 on 1 procs for 1 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133773793 -415.133773793 -415.133773793 Force two-norm initial, final = 0.426505 0.426505 Force max component initial, final = 0.267391 0.267391 Final line search alpha, max atom move = 3.56659e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015917 | 0.015917 | 0.015917 | 0.0 | 85.12 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.86 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001513 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88 -415.13361 -415.13361 174.44468 221.88667 123.37523 178.07215 -415.13361 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88 -415.13361 -415.13361 174.44468 221.88667 123.37523 178.07215 -415.13361 0 89 -415.13361 -415.13361 174.44468 221.88667 123.37523 178.07215 -415.13361 0 Loop time of 0.018374 on 1 procs for 1 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133614381 -415.133614381 -415.133614381 Force two-norm initial, final = 0.431285 0.431285 Force max component initial, final = 0.267598 0.267598 Final line search alpha, max atom move = 3.56384e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015619 | 0.015619 | 0.015619 | 0.0 | 85.01 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 4.13 Comm | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.13 Other | | 0.001448 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89 -415.13346 -415.13346 176.95128 221.83742 124.47784 184.53858 -415.13346 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89 -415.13346 -415.13346 176.95128 221.83742 124.47784 184.53858 -415.13346 0 90 -415.13346 -415.13346 176.95128 221.83742 124.47784 184.53858 -415.13346 0 Loop time of 0.019067 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133456863 -415.133456863 -415.133456863 Force two-norm initial, final = 0.435691 0.435691 Force max component initial, final = 0.267538 0.267538 Final line search alpha, max atom move = 3.56463e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016006 | 0.016006 | 0.016006 | 0.0 | 83.95 Neigh | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 5.61 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001437 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -415.1333 -415.1333 179.37193 221.73938 125.59658 190.77984 -415.1333 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -415.1333 -415.1333 179.37193 221.73938 125.59658 190.77984 -415.1333 0 91 -415.1333 -415.1333 179.37193 221.73938 125.59658 190.77984 -415.1333 0 Loop time of 0.0225649 on 1 procs for 1 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133301346 -415.133301346 -415.133301346 Force two-norm initial, final = 0.440027 0.440027 Force max component initial, final = 0.26742 0.26742 Final line search alpha, max atom move = 3.5662e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018819 | 0.018819 | 0.018819 | 0.0 | 83.40 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 4.79 Comm | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001982 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -415.13315 -415.13315 181.90452 221.77152 126.96708 196.97496 -415.13315 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -415.13315 -415.13315 181.90452 221.77152 126.96708 196.97496 -415.13315 0 92 -415.13315 -415.13315 181.90452 221.77152 126.96708 196.97496 -415.13315 0 Loop time of 0.0199039 on 1 procs for 1 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.133147794 -415.133147794 -415.133147794 Force two-norm initial, final = 0.444614 0.444614 Force max component initial, final = 0.267459 0.267459 Final line search alpha, max atom move = 3.56569e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016934 | 0.016934 | 0.016934 | 0.0 | 85.08 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 3.67 Comm | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001654 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 -415.133 -415.133 184.61016 222.03841 128.51219 203.27987 -415.133 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 -415.133 -415.133 184.61016 222.03841 128.51219 203.27987 -415.133 0 93 -415.133 -415.133 184.61016 222.03841 128.51219 203.27987 -415.133 0 Loop time of 0.0176661 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132996142 -415.132996142 -415.132996142 Force two-norm initial, final = 0.449586 0.449586 Force max component initial, final = 0.267781 0.267781 Final line search alpha, max atom move = 3.5614e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014846 | 0.014846 | 0.014846 | 0.0 | 84.03 Neigh | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 4.20 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001596 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 93 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 -415.13285 -415.13285 187.32479 222.41315 129.96078 209.60045 -415.13285 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 -415.13285 -415.13285 187.32479 222.41315 129.96078 209.60045 -415.13285 0 94 -415.13285 -415.13285 187.32479 222.41315 129.96078 209.60045 -415.13285 0 Loop time of 0.023679 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132846355 -415.132846355 -415.132846355 Force two-norm initial, final = 0.454681 0.454681 Force max component initial, final = 0.268233 0.268233 Final line search alpha, max atom move = 3.5554e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019697 | 0.019697 | 0.019697 | 0.0 | 83.18 Neigh | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 4.66 Comm | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.12 Other | | 0.002159 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 -415.1327 -415.1327 189.86727 222.63199 131.22761 215.7422 -415.1327 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 -415.1327 -415.1327 189.86727 222.63199 131.22761 215.7422 -415.1327 0 95 -415.1327 -415.1327 189.86727 222.63199 131.22761 215.7422 -415.1327 0 Loop time of 0.020468 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132698462 -415.132698462 -415.132698462 Force two-norm initial, final = 0.459557 0.459557 Force max component initial, final = 0.268497 0.268497 Final line search alpha, max atom move = 3.55191e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016911 | 0.016911 | 0.016911 | 0.0 | 82.62 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 5.87 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.14 Other | | 0.001749 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 -415.13255 -415.13255 192.23079 222.6454 132.3962 221.65078 -415.13255 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 -415.13255 -415.13255 192.23079 222.6454 132.3962 221.65078 -415.13255 0 96 -415.13255 -415.13255 192.23079 222.6454 132.3962 221.65078 -415.13255 0 Loop time of 0.0221689 on 1 procs for 1 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132552501 -415.132552501 -415.132552501 Force two-norm initial, final = 0.464173 0.464173 Force max component initial, final = 0.268513 0.268513 Final line search alpha, max atom move = 3.55169e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019022 | 0.019022 | 0.019022 | 0.0 | 85.80 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 3.31 Comm | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001796 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -415.13241 -415.13241 194.59704 222.6635 133.56853 227.55909 -415.13241 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -415.13241 -415.13241 194.59704 222.6635 133.56853 227.55909 -415.13241 0 97 -415.13241 -415.13241 194.59704 222.6635 133.56853 227.55909 -415.13241 0 Loop time of 0.0173512 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132408484 -415.132408484 -415.132408484 Force two-norm initial, final = 0.468864 0.468864 Force max component initial, final = 0.274439 0.274439 Final line search alpha, max atom move = 3.475e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014774 | 0.014774 | 0.014774 | 0.0 | 85.15 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 4.07 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001364 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 97 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 -415.13227 -415.13227 197.01068 222.75124 134.7277 233.5531 -415.13227 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 -415.13227 -415.13227 197.01068 222.75124 134.7277 233.5531 -415.13227 0 98 -415.13227 -415.13227 197.01068 222.75124 134.7277 233.5531 -415.13227 0 Loop time of 0.021934 on 1 procs for 1 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132266388 -415.132266388 -415.132266388 Force two-norm initial, final = 0.473724 0.473724 Force max component initial, final = 0.281667 0.281667 Final line search alpha, max atom move = 3.38582e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01799 | 0.01799 | 0.01799 | 0.0 | 82.02 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 3.91 Comm | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.002431 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 -415.13213 -415.13213 199.45936 222.88176 135.87582 239.62049 -415.13213 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 -415.13213 -415.13213 199.45936 222.88176 135.87582 239.62049 -415.13213 0 99 -415.13213 -415.13213 199.45936 222.88176 135.87582 239.62049 -415.13213 0 Loop time of 0.0248089 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.132126197 -415.132126197 -415.132126197 Force two-norm initial, final = 0.478728 0.478728 Force max component initial, final = 0.288985 0.288985 Final line search alpha, max atom move = 3.30008e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020309 | 0.020309 | 0.020309 | 0.0 | 81.86 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 4.47 Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002655 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -415.13199 -415.13199 201.97812 223.08092 137.06349 245.78996 -415.13199 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -415.13199 -415.13199 201.97812 223.08092 137.06349 245.78996 -415.13199 0 100 -415.13199 -415.13199 201.97812 223.08092 137.06349 245.78996 -415.13199 0 Loop time of 0.0190511 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131987946 -415.131987946 -415.131987946 Force two-norm initial, final = 0.483932 0.483932 Force max component initial, final = 0.296425 0.296425 Final line search alpha, max atom move = 3.21725e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015981 | 0.015981 | 0.015981 | 0.0 | 83.89 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 5.54 Comm | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001461 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -415.13185 -415.13185 204.57677 223.34262 138.30359 252.08411 -415.13185 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -415.13185 -415.13185 204.57677 223.34262 138.30359 252.08411 -415.13185 0 101 -415.13185 -415.13185 204.57677 223.34262 138.30359 252.08411 -415.13185 0 Loop time of 0.016464 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131851697 -415.131851697 -415.131851697 Force two-norm initial, final = 0.489354 0.489354 Force max component initial, final = 0.304016 0.304016 Final line search alpha, max atom move = 3.13692e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014046 | 0.014046 | 0.014046 | 0.0 | 85.31 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 4.46 Comm | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001215 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -415.13172 -415.13172 207.17097 223.5882 139.53445 258.39027 -415.13172 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -415.13172 -415.13172 207.17097 223.5882 139.53445 258.39027 -415.13172 0 102 -415.13172 -415.13172 207.17097 223.5882 139.53445 258.39027 -415.13172 0 Loop time of 0.018558 on 1 procs for 1 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131717452 -415.131717452 -415.131717452 Force two-norm initial, final = 0.494838 0.494838 Force max component initial, final = 0.311621 0.311621 Final line search alpha, max atom move = 3.06036e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015415 | 0.015415 | 0.015415 | 0.0 | 83.06 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 5.85 Comm | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.00149 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 -415.13159 -415.13159 209.70527 223.76826 140.69852 264.64905 -415.13159 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 -415.13159 -415.13159 209.70527 223.76826 140.69852 264.64905 -415.13159 0 103 -415.13159 -415.13159 209.70527 223.76826 140.69852 264.64905 -415.13159 0 Loop time of 0.0160849 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131585142 -415.131585142 -415.131585142 Force two-norm initial, final = 0.500284 0.500284 Force max component initial, final = 0.31917 0.31917 Final line search alpha, max atom move = 2.98799e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013675 | 0.013675 | 0.013675 | 0.0 | 85.02 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 4.51 Comm | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001212 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 -415.13145 -415.13145 212.20594 223.91907 141.80152 270.89724 -415.13145 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 -415.13145 -415.13145 212.20594 223.91907 141.80152 270.89724 -415.13145 0 104 -415.13145 -415.13145 212.20594 223.91907 141.80152 270.89724 -415.13145 0 Loop time of 0.0161412 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131454756 -415.131454756 -415.131454756 Force two-norm initial, final = 0.50574 0.50574 Force max component initial, final = 0.326705 0.326705 Final line search alpha, max atom move = 2.91907e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013548 | 0.013548 | 0.013548 | 0.0 | 83.94 Neigh | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 5.79 Comm | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001186 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -415.13133 -415.13133 214.70839 224.10856 142.87353 277.14308 -415.13133 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -415.13133 -415.13133 214.70839 224.10856 142.87353 277.14308 -415.13133 0 105 -415.13133 -415.13133 214.70839 224.10856 142.87353 277.14308 -415.13133 0 Loop time of 0.0158601 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131326391 -415.131326391 -415.131326391 Force two-norm initial, final = 0.511262 0.511262 Force max component initial, final = 0.334237 0.334237 Final line search alpha, max atom move = 2.85328e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01352 | 0.01352 | 0.01352 | 0.0 | 85.25 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.56 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001156 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 -415.1312 -415.1312 217.15766 224.29289 143.89833 283.28177 -415.1312 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 -415.1312 -415.1312 217.15766 224.29289 143.89833 283.28177 -415.1312 0 106 -415.1312 -415.1312 217.15766 224.29289 143.89833 283.28177 -415.1312 0 Loop time of 0.0196261 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131200085 -415.131200085 -415.131200085 Force two-norm initial, final = 0.516731 0.516731 Force max component initial, final = 0.341641 0.341641 Final line search alpha, max atom move = 2.79145e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016663 | 0.016663 | 0.016663 | 0.0 | 84.90 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 3.90 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.001617 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 106 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 -415.13108 -415.13108 219.51576 224.41653 144.87223 289.25854 -415.13108 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 -415.13108 -415.13108 219.51576 224.41653 144.87223 289.25854 -415.13108 0 107 -415.13108 -415.13108 219.51576 224.41653 144.87223 289.25854 -415.13108 0 Loop time of 0.021199 on 1 procs for 1 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.131075726 -415.131075726 -415.131075726 Force two-norm initial, final = 0.522066 0.522066 Force max component initial, final = 0.348849 0.348849 Final line search alpha, max atom move = 2.73378e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017587 | 0.017587 | 0.017587 | 0.0 | 82.96 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 5.02 Comm | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001899 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 -415.13095 -415.13095 221.86281 224.561 145.8584 295.16903 -415.13095 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 -415.13095 -415.13095 221.86281 224.561 145.8584 295.16903 -415.13095 0 108 -415.13095 -415.13095 221.86281 224.561 145.8584 295.16903 -415.13095 0 Loop time of 0.019531 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130953239 -415.130953239 -415.130953239 Force two-norm initial, final = 0.527412 0.527412 Force max component initial, final = 0.355977 0.355977 Final line search alpha, max atom move = 2.67903e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016228 | 0.016228 | 0.016228 | 0.0 | 83.09 Neigh | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 5.36 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001624 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 -415.13083 -415.13083 224.28169 224.80828 146.91123 301.12557 -415.13083 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 -415.13083 -415.13083 224.28169 224.80828 146.91123 301.12557 -415.13083 0 109 -415.13083 -415.13083 224.28169 224.80828 146.91123 301.12557 -415.13083 0 Loop time of 0.0195558 on 1 procs for 1 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130832669 -415.130832669 -415.130832669 Force two-norm initial, final = 0.532927 0.532927 Force max component initial, final = 0.363161 0.363161 Final line search alpha, max atom move = 2.62604e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016638 | 0.016638 | 0.016638 | 0.0 | 85.08 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 3.95 Comm | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001568 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 -415.13071 -415.13071 226.73666 225.09988 147.99927 307.11082 -415.13071 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 -415.13071 -415.13071 226.73666 225.09988 147.99927 307.11082 -415.13071 0 110 -415.13071 -415.13071 226.73666 225.09988 147.99927 307.11082 -415.13071 0 Loop time of 0.018044 on 1 procs for 1 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13071408 -415.13071408 -415.13071408 Force two-norm initial, final = 0.538549 0.538549 Force max component initial, final = 0.370379 0.370379 Final line search alpha, max atom move = 2.57486e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014926 | 0.014926 | 0.014926 | 0.0 | 82.72 Neigh | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 6.21 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.00144 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110 -415.1306 -415.1306 229.1504 225.36034 149.04129 313.04958 -415.1306 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110 -415.1306 -415.1306 229.1504 225.36034 149.04129 313.04958 -415.1306 0 111 -415.1306 -415.1306 229.1504 225.36034 149.04129 313.04958 -415.1306 0 Loop time of 0.018625 on 1 procs for 1 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130597518 -415.130597518 -415.130597518 Force two-norm initial, final = 0.54414 0.54414 Force max component initial, final = 0.377541 0.377541 Final line search alpha, max atom move = 2.52601e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01586 | 0.01586 | 0.01586 | 0.0 | 85.15 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.78 Comm | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001523 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111 -415.13048 -415.13048 231.51405 225.59436 150.00758 318.94022 -415.13048 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111 -415.13048 -415.13048 231.51405 225.59436 150.00758 318.94022 -415.13048 0 112 -415.13048 -415.13048 231.51405 225.59436 150.00758 318.94022 -415.13048 0 Loop time of 0.015996 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130483 -415.130483 -415.130483 Force two-norm initial, final = 0.549688 0.549688 Force max component initial, final = 0.384645 0.384645 Final line search alpha, max atom move = 2.47936e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013602 | 0.013602 | 0.013602 | 0.0 | 85.04 Neigh | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 4.39 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001225 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 -415.13037 -415.13037 233.84708 225.82109 150.92332 324.79682 -415.13037 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 -415.13037 -415.13037 233.84708 225.82109 150.92332 324.79682 -415.13037 0 113 -415.13037 -415.13037 233.84708 225.82109 150.92332 324.79682 -415.13037 0 Loop time of 0.0176711 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130370498 -415.130370498 -415.130370498 Force two-norm initial, final = 0.555223 0.555223 Force max component initial, final = 0.391708 0.391708 Final line search alpha, max atom move = 2.43465e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015052 | 0.015052 | 0.015052 | 0.0 | 85.18 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 4.10 Comm | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001363 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113 -415.13026 -415.13026 236.16117 226.03182 151.80756 330.64412 -415.13026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113 -415.13026 -415.13026 236.16117 226.03182 151.80756 330.64412 -415.13026 0 114 -415.13026 -415.13026 236.16117 226.03182 151.80756 330.64412 -415.13026 0 Loop time of 0.0157869 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130259998 -415.130259998 -415.130259998 Force two-norm initial, final = 0.560769 0.560769 Force max component initial, final = 0.39876 0.39876 Final line search alpha, max atom move = 2.3916e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013379 | 0.013379 | 0.013379 | 0.0 | 84.75 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.83 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001183 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114 -415.13015 -415.13015 238.44978 226.22937 152.66142 336.45853 -415.13015 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114 -415.13015 -415.13015 238.44978 226.22937 152.66142 336.45853 -415.13015 0 115 -415.13015 -415.13015 238.44978 226.22937 152.66142 336.45853 -415.13015 0 Loop time of 0.0204952 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130151543 -415.130151543 -415.130151543 Force two-norm initial, final = 0.566304 0.566304 Force max component initial, final = 0.405773 0.405773 Final line search alpha, max atom move = 2.35027e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017581 | 0.017581 | 0.017581 | 0.0 | 85.78 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 3.56 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001604 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 -415.13005 -415.13005 240.76014 226.46331 153.52323 342.29389 -415.13005 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 -415.13005 -415.13005 240.76014 226.46331 153.52323 342.29389 -415.13005 0 116 -415.13005 -415.13005 240.76014 226.46331 153.52323 342.29389 -415.13005 0 Loop time of 0.0158782 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.130045166 -415.130045166 -415.130045166 Force two-norm initial, final = 0.571916 0.571916 Force max component initial, final = 0.41281 0.41281 Final line search alpha, max atom move = 2.3102e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013532 | 0.013532 | 0.013532 | 0.0 | 85.22 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.45 Comm | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001182 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116 -415.12994 -415.12994 243.14709 226.78929 154.44955 348.20244 -415.12994 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116 -415.12994 -415.12994 243.14709 226.78929 154.44955 348.20244 -415.12994 0 117 -415.12994 -415.12994 243.14709 226.78929 154.44955 348.20244 -415.12994 0 Loop time of 0.019839 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129940839 -415.129940839 -415.129940839 Force two-norm initial, final = 0.577703 0.577703 Force max component initial, final = 0.419936 0.419936 Final line search alpha, max atom move = 2.271e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016867 | 0.016867 | 0.016867 | 0.0 | 85.02 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 3.52 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001681 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 -415.12984 -415.12984 245.61032 227.20625 155.43636 354.18834 -415.12984 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 -415.12984 -415.12984 245.61032 227.20625 155.43636 354.18834 -415.12984 0 118 -415.12984 -415.12984 245.61032 227.20625 155.43636 354.18834 -415.12984 0 Loop time of 0.0254419 on 1 procs for 1 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129838515 -415.129838515 -415.129838515 Force two-norm initial, final = 0.583664 0.583664 Force max component initial, final = 0.427155 0.427155 Final line search alpha, max atom move = 2.23262e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021324 | 0.021324 | 0.021324 | 0.0 | 83.82 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 4.18 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002316 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118 -415.12974 -415.12974 248.01231 227.58232 156.35882 360.09578 -415.12974 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118 -415.12974 -415.12974 248.01231 227.58232 156.35882 360.09578 -415.12974 0 131 -415.13628 -415.13628 70.069624 75.227011 42.458831 92.523029 -415.13628 0 Loop time of 0.03685 on 1 procs for 13 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.129738214 -415.136281059 -415.136281059 Force two-norm initial, final = 0.589541 0.209227 Force max component initial, final = 0.434279 0.111582 Final line search alpha, max atom move = 2.32976e-07 2.59958e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025733 | 0.025733 | 0.025733 | 0.0 | 69.83 Neigh | 0.0074093 | 0.0074093 | 0.0074093 | 0.0 | 20.11 Comm | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002378 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 -415.13632 -415.13632 68.983159 75.097044 42.072081 89.780351 -415.13632 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 -415.13632 -415.13632 68.983159 75.097044 42.072081 89.780351 -415.13632 0 133 -415.13633 -415.13633 32.71282 37.888105 8.525145 51.72521 -415.13633 0 Loop time of 0.0204501 on 1 procs for 2 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136318818 -415.136326111 -415.136326111 Force two-norm initial, final = 0.207249 0.162699 Force max component initial, final = 0.108305 0.0623995 Final line search alpha, max atom move = 3.05667e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015703 | 0.015703 | 0.015703 | 0.0 | 76.79 Neigh | 0.0022893 | 0.0022893 | 0.0022893 | 0.0 | 11.19 Comm | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001803 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -415.13631 -415.13631 33.255356 37.951569 8.7174296 53.097068 -415.13631 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -415.13631 -415.13631 33.255356 37.951569 8.7174296 53.097068 -415.13631 0 134 -415.13631 -415.13631 33.255356 37.951569 8.7174296 53.097068 -415.13631 0 Loop time of 0.019454 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136307209 -415.136307209 -415.136307209 Force two-norm initial, final = 0.163421 0.163421 Force max component initial, final = 0.0640558 0.0640558 Final line search alpha, max atom move = 2.97764e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016444 | 0.016444 | 0.016444 | 0.0 | 84.53 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 3.71 Comm | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.00167 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -415.13629 -415.13629 33.8015 38.019596 8.9133842 54.471519 -415.13629 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -415.13629 -415.13629 33.8015 38.019596 8.9133842 54.471519 -415.13629 0 135 -415.13629 -415.13629 33.8015 38.019596 8.9133842 54.471519 -415.13629 0 Loop time of 0.01737 on 1 procs for 1 steps with 116 atoms 115.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136288433 -415.136288433 -415.136288433 Force two-norm initial, final = 0.164159 0.164159 Force max component initial, final = 0.0657139 0.0657139 Final line search alpha, max atom move = 2.9025e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014397 | 0.014397 | 0.014397 | 0.0 | 82.89 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 6.48 Comm | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001321 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -415.13627 -415.13627 34.35488 38.096043 9.117679 55.850919 -415.13627 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -415.13627 -415.13627 34.35488 38.096043 9.117679 55.850919 -415.13627 0 136 -415.13627 -415.13627 34.35488 38.096043 9.117679 55.850919 -415.13627 0 Loop time of 0.023407 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136269785 -415.136269785 -415.136269785 Force two-norm initial, final = 0.164916 0.164916 Force max component initial, final = 0.067378 0.067378 Final line search alpha, max atom move = 2.83082e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019201 | 0.019201 | 0.019201 | 0.0 | 82.03 Neigh | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 3.91 Comm | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002599 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -415.13625 -415.13625 34.91388 38.180928 9.3299182 57.230793 -415.13625 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -415.13625 -415.13625 34.91388 38.180928 9.3299182 57.230793 -415.13625 0 137 -415.13625 -415.13625 34.91388 38.180928 9.3299182 57.230793 -415.13625 0 Loop time of 0.0171399 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136251263 -415.136251263 -415.136251263 Force two-norm initial, final = 0.16569 0.16569 Force max component initial, final = 0.0690427 0.0690427 Final line search alpha, max atom move = 2.76256e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014202 | 0.014202 | 0.014202 | 0.0 | 82.86 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 6.46 Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001318 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 137 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -415.13623 -415.13623 35.478647 38.274847 9.5500368 58.611058 -415.13623 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -415.13623 -415.13623 35.478647 38.274847 9.5500368 58.611058 -415.13623 0 138 -415.13623 -415.13623 35.478647 38.274847 9.5500368 58.611058 -415.13623 0 Loop time of 0.0162749 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136232869 -415.136232869 -415.136232869 Force two-norm initial, final = 0.166481 0.166481 Force max component initial, final = 0.0707078 0.0707078 Final line search alpha, max atom move = 2.69751e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013436 | 0.013436 | 0.013436 | 0.0 | 82.56 Neigh | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 6.60 Comm | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001256 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -415.13621 -415.13621 36.046293 38.374999 9.774317 59.989562 -415.13621 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -415.13621 -415.13621 36.046293 38.374999 9.774317 59.989562 -415.13621 0 139 -415.13621 -415.13621 36.046293 38.374999 9.774317 59.989562 -415.13621 0 Loop time of 0.0154221 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136214602 -415.136214602 -415.136214602 Force two-norm initial, final = 0.167287 0.167287 Force max component initial, final = 0.0723708 0.0723708 Final line search alpha, max atom move = 2.63552e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013095 | 0.013095 | 0.013095 | 0.0 | 84.91 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 5.01 Comm | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.00111 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -415.1362 -415.1362 36.616854 38.481634 10.002642 61.366285 -415.1362 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -415.1362 -415.1362 36.616854 38.481634 10.002642 61.366285 -415.1362 0 140 -415.1362 -415.1362 36.616854 38.481634 10.002642 61.366285 -415.1362 0 Loop time of 0.0161622 on 1 procs for 1 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13619646 -415.13619646 -415.13619646 Force two-norm initial, final = 0.168106 0.168106 Force max component initial, final = 0.0740317 0.0740317 Final line search alpha, max atom move = 2.57639e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013719 | 0.013719 | 0.013719 | 0.0 | 84.88 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 4.50 Comm | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001241 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 -415.13618 -415.13618 37.190745 38.59512 10.235444 62.74167 -415.13618 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 -415.13618 -415.13618 37.190745 38.59512 10.235444 62.74167 -415.13618 0 141 -415.13618 -415.13618 37.190745 38.59512 10.235444 62.74167 -415.13618 0 Loop time of 0.0222301 on 1 procs for 1 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136178444 -415.136178444 -415.136178444 Force two-norm initial, final = 0.168941 0.168941 Force max component initial, final = 0.075691 0.075691 Final line search alpha, max atom move = 2.51992e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018678 | 0.018678 | 0.018678 | 0.0 | 84.02 Neigh | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 5.06 Comm | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001794 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -415.13616 -415.13616 37.765913 38.713131 10.470898 64.113711 -415.13616 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -415.13616 -415.13616 37.765913 38.713131 10.470898 64.113711 -415.13616 0 142 -415.13616 -415.13616 37.765913 38.713131 10.470898 64.113711 -415.13616 0 Loop time of 0.019206 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136160551 -415.136160551 -415.136160551 Force two-norm initial, final = 0.169787 0.169787 Force max component initial, final = 0.0773462 0.0773462 Final line search alpha, max atom move = 2.46599e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015973 | 0.015973 | 0.015973 | 0.0 | 83.17 Neigh | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 5.62 Comm | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001554 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -415.13614 -415.13614 38.339839 38.833185 10.706567 65.479766 -415.13614 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -415.13614 -415.13614 38.339839 38.833185 10.706567 65.479766 -415.13614 0 143 -415.13614 -415.13614 38.339839 38.833185 10.706567 65.479766 -415.13614 0 Loop time of 0.0150721 on 1 procs for 1 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136142781 -415.136142781 -415.136142781 Force two-norm initial, final = 0.170643 0.170643 Force max component initial, final = 0.0789942 0.0789942 Final line search alpha, max atom move = 2.41454e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012791 | 0.012791 | 0.012791 | 0.0 | 84.87 Neigh | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 4.71 Comm | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001123 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -415.13613 -415.13613 38.910266 38.95291 10.940276 66.837612 -415.13613 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -415.13613 -415.13613 38.910266 38.95291 10.940276 66.837612 -415.13613 0 144 -415.13613 -415.13613 38.910266 38.95291 10.940276 66.837612 -415.13613 0 Loop time of 0.0196221 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136125132 -415.136125132 -415.136125132 Force two-norm initial, final = 0.171506 0.171506 Force max component initial, final = 0.0806323 0.0806323 Final line search alpha, max atom move = 2.36549e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016447 | 0.016447 | 0.016447 | 0.0 | 83.82 Neigh | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 5.21 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001548 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 -415.13611 -415.13611 39.474804 39.069881 11.169536 68.184994 -415.13611 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 -415.13611 -415.13611 39.474804 39.069881 11.169536 68.184994 -415.13611 0 145 -415.13611 -415.13611 39.474804 39.069881 11.169536 68.184994 -415.13611 0 Loop time of 0.0185711 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136107604 -415.136107604 -415.136107604 Force two-norm initial, final = 0.172374 0.172374 Force max component initial, final = 0.0822577 0.0822577 Final line search alpha, max atom move = 2.31875e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015736 | 0.015736 | 0.015736 | 0.0 | 84.73 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 3.82 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001556 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 -415.13609 -415.13609 40.032159 39.182483 11.393839 69.520155 -415.13609 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 -415.13609 -415.13609 40.032159 39.182483 11.393839 69.520155 -415.13609 0 146 -415.13609 -415.13609 40.032159 39.182483 11.393839 69.520155 -415.13609 0 Loop time of 0.0154331 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136090195 -415.136090195 -415.136090195 Force two-norm initial, final = 0.173245 0.173245 Force max component initial, final = 0.0838684 0.0838684 Final line search alpha, max atom move = 2.27421e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013202 | 0.013202 | 0.013202 | 0.0 | 85.54 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 4.50 Comm | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001096 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -415.13607 -415.13607 40.577328 39.285243 11.608426 70.838315 -415.13607 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -415.13607 -415.13607 40.577328 39.285243 11.608426 70.838315 -415.13607 0 147 -415.13607 -415.13607 40.577328 39.285243 11.608426 70.838315 -415.13607 0 Loop time of 0.0166769 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136072906 -415.136072906 -415.136072906 Force two-norm initial, final = 0.174113 0.174113 Force max component initial, final = 0.0854587 0.0854587 Final line search alpha, max atom move = 2.2319e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014115 | 0.014115 | 0.014115 | 0.0 | 84.64 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 4.27 Comm | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001345 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 -415.13606 -415.13606 41.109916 39.377596 11.813007 72.139145 -415.13606 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 -415.13606 -415.13606 41.109916 39.377596 11.813007 72.139145 -415.13606 0 148 -415.13606 -415.13606 41.109916 39.377596 11.813007 72.139145 -415.13606 0 Loop time of 0.0155661 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136055738 -415.136055738 -415.136055738 Force two-norm initial, final = 0.174978 0.174978 Force max component initial, final = 0.087028 0.087028 Final line search alpha, max atom move = 2.19165e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013283 | 0.013283 | 0.013283 | 0.0 | 85.33 Neigh | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 4.62 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.00111 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -415.13604 -415.13604 41.631762 39.460384 12.007986 73.426917 -415.13604 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -415.13604 -415.13604 41.631762 39.460384 12.007986 73.426917 -415.13604 0 149 -415.13604 -415.13604 41.631762 39.460384 12.007986 73.426917 -415.13604 0 Loop time of 0.0156 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13603869 -415.13603869 -415.13603869 Force two-norm initial, final = 0.175841 0.175841 Force max component initial, final = 0.0885815 0.0885815 Final line search alpha, max atom move = 2.15321e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013337 | 0.013337 | 0.013337 | 0.0 | 85.49 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 4.64 Comm | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.0011 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 -415.13602 -415.13602 42.145497 39.534678 12.195503 74.70631 -415.13602 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 -415.13602 -415.13602 42.145497 39.534678 12.195503 74.70631 -415.13602 0 150 -415.13602 -415.13602 42.145497 39.534678 12.195503 74.70631 -415.13602 0 Loop time of 0.0170729 on 1 procs for 1 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136021765 -415.136021765 -415.136021765 Force two-norm initial, final = 0.176706 0.176706 Force max component initial, final = 0.090125 0.090125 Final line search alpha, max atom move = 2.11634e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014601 | 0.014601 | 0.014601 | 0.0 | 85.52 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 4.25 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001248 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -415.136 -415.136 42.651144 39.601846 12.3762 75.975386 -415.136 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -415.136 -415.136 42.651144 39.601846 12.3762 75.975386 -415.136 0 151 -415.136 -415.136 42.651144 39.601846 12.3762 75.975386 -415.136 0 Loop time of 0.0155401 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.136004962 -415.136004962 -415.136004962 Force two-norm initial, final = 0.177572 0.177572 Force max component initial, final = 0.091656 0.091656 Final line search alpha, max atom move = 2.08099e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013252 | 0.013252 | 0.013252 | 0.0 | 85.28 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.74 Comm | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001101 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -415.13599 -415.13599 43.147251 39.661178 12.54721 77.233366 -415.13599 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -415.13599 -415.13599 43.147251 39.661178 12.54721 77.233366 -415.13599 0 152 -415.13599 -415.13599 43.147251 39.661178 12.54721 77.233366 -415.13599 0 Loop time of 0.0154879 on 1 procs for 1 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135988283 -415.135988283 -415.135988283 Force two-norm initial, final = 0.178436 0.178436 Force max component initial, final = 0.0931736 0.0931736 Final line search alpha, max atom move = 2.04709e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01323 | 0.01323 | 0.01323 | 0.0 | 85.42 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 4.55 Comm | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001108 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -415.13597 -415.13597 43.634204 39.713222 12.708676 78.480714 -415.13597 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -415.13597 -415.13597 43.634204 39.713222 12.708676 78.480714 -415.13597 0 153 -415.13597 -415.13597 43.634204 39.713222 12.708676 78.480714 -415.13597 0 Loop time of 0.016654 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13597173 -415.13597173 -415.13597173 Force two-norm initial, final = 0.179301 0.179301 Force max component initial, final = 0.0946784 0.0946784 Final line search alpha, max atom move = 2.01456e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014065 | 0.014065 | 0.014065 | 0.0 | 84.45 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 4.30 Comm | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001355 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -415.13596 -415.13596 44.116915 39.763209 12.865556 79.721981 -415.13596 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -415.13596 -415.13596 44.116915 39.763209 12.865556 79.721981 -415.13596 0 154 -415.13596 -415.13596 44.116915 39.763209 12.865556 79.721981 -415.13596 0 Loop time of 0.015372 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135955303 -415.135955303 -415.135955303 Force two-norm initial, final = 0.180169 0.180169 Force max component initial, final = 0.0961758 0.0961758 Final line search alpha, max atom move = 1.98319e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013052 | 0.013052 | 0.013052 | 0.0 | 84.91 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.86 Comm | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001126 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -415.13594 -415.13594 44.5975 39.814655 13.018018 80.959827 -415.13594 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -415.13594 -415.13594 44.5975 39.814655 13.018018 80.959827 -415.13594 0 155 -415.13594 -415.13594 44.5975 39.814655 13.018018 80.959827 -415.13594 0 Loop time of 0.0150609 on 1 procs for 1 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135939003 -415.135939003 -415.135939003 Force two-norm initial, final = 0.181043 0.181043 Force max component initial, final = 0.0976692 0.0976692 Final line search alpha, max atom move = 1.95287e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012792 | 0.012792 | 0.012792 | 0.0 | 84.94 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.73 Comm | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001112 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 -415.13592 -415.13592 45.076649 39.867963 13.16698 82.195004 -415.13592 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 -415.13592 -415.13592 45.076649 39.867963 13.16698 82.195004 -415.13592 0 156 -415.13592 -415.13592 45.076649 39.867963 13.16698 82.195004 -415.13592 0 Loop time of 0.0209031 on 1 procs for 1 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135922831 -415.135922831 -415.135922831 Force two-norm initial, final = 0.181924 0.181924 Force max component initial, final = 0.0991593 0.0991593 Final line search alpha, max atom move = 1.92352e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016962 | 0.016962 | 0.016962 | 0.0 | 81.15 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 5.24 Comm | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002213 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 -415.13591 -415.13591 45.558243 39.926981 13.315763 83.431986 -415.13591 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 -415.13591 -415.13591 45.558243 39.926981 13.315763 83.431986 -415.13591 0 157 -415.13591 -415.13591 45.558243 39.926981 13.315763 83.431986 -415.13591 0 Loop time of 0.01737 on 1 procs for 1 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135906787 -415.135906787 -415.135906787 Force two-norm initial, final = 0.182816 0.182816 Force max component initial, final = 0.100652 0.100652 Final line search alpha, max atom move = 1.895e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014129 | 0.014129 | 0.014129 | 0.0 | 81.34 Neigh | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 8.43 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001251 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -415.13589 -415.13589 46.046511 39.995111 13.4678 84.676621 -415.13589 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -415.13589 -415.13589 46.046511 39.995111 13.4678 84.676621 -415.13589 0 158 -415.13589 -415.13589 46.046511 39.995111 13.4678 84.676621 -415.13589 0 Loop time of 0.0151348 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135890871 -415.135890871 -415.135890871 Force two-norm initial, final = 0.183724 0.183724 Force max component initial, final = 0.102153 0.102153 Final line search alpha, max atom move = 1.86715e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012901 | 0.012901 | 0.012901 | 0.0 | 85.24 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 4.60 Comm | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.14 Other | | 0.001095 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -415.13588 -415.13588 46.540242 40.071685 13.622749 85.926291 -415.13588 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -415.13588 -415.13588 46.540242 40.071685 13.622749 85.926291 -415.13588 0 159 -415.13588 -415.13588 46.540242 40.071685 13.622749 85.926291 -415.13588 0 Loop time of 0.0165651 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135875081 -415.135875081 -415.135875081 Force two-norm initial, final = 0.184646 0.184646 Force max component initial, final = 0.103661 0.103661 Final line search alpha, max atom move = 1.83999e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014108 | 0.014108 | 0.014108 | 0.0 | 85.17 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.33 Comm | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001253 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -415.13586 -415.13586 47.038105 40.154382 13.780585 87.179348 -415.13586 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -415.13586 -415.13586 47.038105 40.154382 13.780585 87.179348 -415.13586 0 160 -415.13586 -415.13586 47.038105 40.154382 13.780585 87.179348 -415.13586 0 Loop time of 0.016777 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135859417 -415.135859417 -415.135859417 Force two-norm initial, final = 0.185581 0.185581 Force max component initial, final = 0.105172 0.105172 Final line search alpha, max atom move = 3.62709e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014193 | 0.014193 | 0.014193 | 0.0 | 84.60 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 4.46 Comm | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001339 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -415.13584 -415.13584 47.539953 40.241116 13.941203 88.43754 -415.13584 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -415.13584 -415.13584 47.539953 40.241116 13.941203 88.43754 -415.13584 0 161 -415.13584 -415.13584 47.539953 40.241116 13.941203 88.43754 -415.13584 0 Loop time of 0.0185149 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135843878 -415.135843878 -415.135843878 Force two-norm initial, final = 0.186529 0.186529 Force max component initial, final = 0.10669 0.10669 Final line search alpha, max atom move = 3.57549e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015858 | 0.015858 | 0.015858 | 0.0 | 85.65 Neigh | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 3.89 Comm | 0.000494 | 0.000494 | 0.000494 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001427 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 -415.13583 -415.13583 48.045749 40.331465 14.10438 89.7014 -415.13583 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 -415.13583 -415.13583 48.045749 40.331465 14.10438 89.7014 -415.13583 0 162 -415.13583 -415.13583 48.045749 40.331465 14.10438 89.7014 -415.13583 0 Loop time of 0.0155039 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135828461 -415.135828461 -415.135828461 Force two-norm initial, final = 0.187491 0.187491 Force max component initial, final = 0.108215 0.108215 Final line search alpha, max atom move = 3.52511e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013062 | 0.013062 | 0.013062 | 0.0 | 84.25 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 4.84 Comm | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001236 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 162 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -415.13581 -415.13581 48.556373 40.425273 14.272982 90.970865 -415.13581 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -415.13581 -415.13581 48.556373 40.425273 14.272982 90.970865 -415.13581 0 163 -415.13581 -415.13581 48.556373 40.425273 14.272982 90.970865 -415.13581 0 Loop time of 0.0147648 on 1 procs for 1 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135813166 -415.135813166 -415.135813166 Force two-norm initial, final = 0.188466 0.188466 Force max component initial, final = 0.109746 0.109746 Final line search alpha, max atom move = 3.47592e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012566 | 0.012566 | 0.012566 | 0.0 | 85.11 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.90 Comm | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001051 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -415.1358 -415.1358 49.070545 40.520072 14.446916 92.244646 -415.1358 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -415.1358 -415.1358 49.070545 40.520072 14.446916 92.244646 -415.1358 0 164 -415.1358 -415.1358 49.070545 40.520072 14.446916 92.244646 -415.1358 0 Loop time of 0.016083 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135797991 -415.135797991 -415.135797991 Force two-norm initial, final = 0.189452 0.189452 Force max component initial, final = 0.111283 0.111283 Final line search alpha, max atom move = 3.42792e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013659 | 0.013659 | 0.013659 | 0.0 | 84.93 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 4.33 Comm | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001251 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -415.13578 -415.13578 49.587525 40.614886 14.625411 93.522277 -415.13578 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -415.13578 -415.13578 49.587525 40.614886 14.625411 93.522277 -415.13578 0 165 -415.13578 -415.13578 49.587525 40.614886 14.625411 93.522277 -415.13578 0 Loop time of 0.0158291 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135782934 -415.135782934 -415.135782934 Force two-norm initial, final = 0.19045 0.19045 Force max component initial, final = 0.112824 0.112824 Final line search alpha, max atom move = 3.38109e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013479 | 0.013479 | 0.013479 | 0.0 | 85.15 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 4.63 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001149 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -415.13577 -415.13577 50.10276 40.70541 14.803083 94.799786 -415.13577 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -415.13577 -415.13577 50.10276 40.70541 14.803083 94.799786 -415.13577 0 166 -415.13577 -415.13577 50.10276 40.70541 14.803083 94.799786 -415.13577 0 Loop time of 0.0155141 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135767994 -415.135767994 -415.135767994 Force two-norm initial, final = 0.191455 0.191455 Force max component initial, final = 0.114366 0.114366 Final line search alpha, max atom move = 3.33553e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01275 | 0.01275 | 0.01275 | 0.0 | 82.18 Neigh | 0.001106 | 0.001106 | 0.001106 | 0.0 | 7.13 Comm | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001173 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -415.13575 -415.13575 50.621484 40.796594 14.986118 96.081741 -415.13575 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -415.13575 -415.13575 50.621484 40.796594 14.986118 96.081741 -415.13575 0 167 -415.13575 -415.13575 50.621484 40.796594 14.986118 96.081741 -415.13575 0 Loop time of 0.016614 on 1 procs for 1 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135753172 -415.135753172 -415.135753172 Force two-norm initial, final = 0.192471 0.192471 Force max component initial, final = 0.115912 0.115912 Final line search alpha, max atom move = 3.29103e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014219 | 0.014219 | 0.014219 | 0.0 | 85.59 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 4.27 Comm | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001218 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -415.13574 -415.13574 51.141088 40.887164 15.169941 97.36616 -415.13574 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -415.13574 -415.13574 51.141088 40.887164 15.169941 97.36616 -415.13574 0 168 -415.13574 -415.13574 51.141088 40.887164 15.169941 97.36616 -415.13574 0 Loop time of 0.0175321 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135738466 -415.135738466 -415.135738466 Force two-norm initial, final = 0.193496 0.193496 Force max component initial, final = 0.117462 0.117462 Final line search alpha, max atom move = 3.24761e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014888 | 0.014888 | 0.014888 | 0.0 | 84.92 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 4.19 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.0014 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -415.13572 -415.13572 51.661953 40.978881 15.353939 98.653039 -415.13572 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -415.13572 -415.13572 51.661953 40.978881 15.353939 98.653039 -415.13572 0 169 -415.13572 -415.13572 51.661953 40.978881 15.353939 98.653039 -415.13572 0 Loop time of 0.0147512 on 1 procs for 1 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135723879 -415.135723879 -415.135723879 Force two-norm initial, final = 0.194532 0.194532 Force max component initial, final = 0.119014 0.119014 Final line search alpha, max atom move = 3.20525e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012537 | 0.012537 | 0.012537 | 0.0 | 84.99 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 4.76 Comm | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001084 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -415.13571 -415.13571 52.184372 41.073144 15.540252 99.93972 -415.13571 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -415.13571 -415.13571 52.184372 41.073144 15.540252 99.93972 -415.13571 0 170 -415.13571 -415.13571 52.184372 41.073144 15.540252 99.93972 -415.13571 0 Loop time of 0.0168369 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13570941 -415.13570941 -415.13570941 Force two-norm initial, final = 0.195575 0.195575 Force max component initial, final = 0.120566 0.120566 Final line search alpha, max atom move = 3.16398e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013892 | 0.013892 | 0.013892 | 0.0 | 82.51 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 6.44 Comm | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.06 Other | | 0.001326 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -415.1357 -415.1357 52.711542 41.172435 15.729546 101.23265 -415.1357 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -415.1357 -415.1357 52.711542 41.172435 15.729546 101.23265 -415.1357 0 171 -415.1357 -415.1357 52.711542 41.172435 15.729546 101.23265 -415.1357 0 Loop time of 0.015373 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13569506 -415.13569506 -415.13569506 Force two-norm initial, final = 0.196632 0.196632 Force max component initial, final = 0.122126 0.122126 Final line search alpha, max atom move = 3.12357e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01286 | 0.01286 | 0.01286 | 0.0 | 83.65 Neigh | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 6.20 Comm | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001105 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -415.13568 -415.13568 53.245124 41.279356 15.921846 102.53417 -415.13568 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -415.13568 -415.13568 53.245124 41.279356 15.921846 102.53417 -415.13568 0 172 -415.13568 -415.13568 53.245124 41.279356 15.921846 102.53417 -415.13568 0 Loop time of 0.017828 on 1 procs for 1 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13568083 -415.13568083 -415.13568083 Force two-norm initial, final = 0.197705 0.197705 Force max component initial, final = 0.123696 0.123696 Final line search alpha, max atom move = 3.08392e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015193 | 0.015193 | 0.015193 | 0.0 | 85.22 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.94 Comm | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001403 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -415.13567 -415.13567 53.783032 41.391935 16.114837 103.84232 -415.13567 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -415.13567 -415.13567 53.783032 41.391935 16.114837 103.84232 -415.13567 0 173 -415.13567 -415.13567 53.783032 41.391935 16.114837 103.84232 -415.13567 0 Loop time of 0.016264 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135666721 -415.135666721 -415.135666721 Force two-norm initial, final = 0.198792 0.198792 Force max component initial, final = 0.125274 0.125274 Final line search alpha, max atom move = 3.04507e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013399 | 0.013399 | 0.013399 | 0.0 | 82.39 Neigh | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 6.62 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001277 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -415.13565 -415.13565 54.324509 41.509451 16.307638 105.15644 -415.13565 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -415.13565 -415.13565 54.324509 41.509451 16.307638 105.15644 -415.13565 0 174 -415.13565 -415.13565 54.324509 41.509451 16.307638 105.15644 -415.13565 0 Loop time of 0.0154772 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135652734 -415.135652734 -415.135652734 Force two-norm initial, final = 0.199892 0.199892 Force max component initial, final = 0.12686 0.12686 Final line search alpha, max atom move = 3.00702e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012825 | 0.012825 | 0.012825 | 0.0 | 82.87 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 6.73 Comm | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001143 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -415.13564 -415.13564 54.870237 41.631924 16.501524 106.47726 -415.13564 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -415.13564 -415.13564 54.870237 41.631924 16.501524 106.47726 -415.13564 0 175 -415.13564 -415.13564 54.870237 41.631924 16.501524 106.47726 -415.13564 0 Loop time of 0.015578 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135638869 -415.135638869 -415.135638869 Force two-norm initial, final = 0.201007 0.201007 Force max component initial, final = 0.128453 0.128453 Final line search alpha, max atom move = 2.96972e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013056 | 0.013056 | 0.013056 | 0.0 | 83.81 Neigh | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 5.79 Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.13 Other | | 0.001157 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -415.13563 -415.13563 55.419531 41.758659 16.695726 107.80421 -415.13563 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -415.13563 -415.13563 55.419531 41.758659 16.695726 107.80421 -415.13563 0 176 -415.13563 -415.13563 55.419531 41.758659 16.695726 107.80421 -415.13563 0 Loop time of 0.016165 on 1 procs for 1 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135625128 -415.135625128 -415.135625128 Force two-norm initial, final = 0.202134 0.202134 Force max component initial, final = 0.130054 0.130054 Final line search alpha, max atom move = 2.93316e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013613 | 0.013613 | 0.013613 | 0.0 | 84.22 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 4.89 Comm | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001272 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -415.13561 -415.13561 55.971438 41.889132 16.891865 109.13332 -415.13561 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -415.13561 -415.13561 55.971438 41.889132 16.891865 109.13332 -415.13561 0 177 -415.13561 -415.13561 55.971438 41.889132 16.891865 109.13332 -415.13561 0 Loop time of 0.0155661 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135611511 -415.135611511 -415.135611511 Force two-norm initial, final = 0.203271 0.203271 Force max component initial, final = 0.131657 0.131657 Final line search alpha, max atom move = 2.89744e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01312 | 0.01312 | 0.01312 | 0.0 | 84.29 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.73 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001251 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -415.1356 -415.1356 56.519845 42.016551 17.083837 110.45915 -415.1356 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -415.1356 -415.1356 56.519845 42.016551 17.083837 110.45915 -415.1356 0 178 -415.1356 -415.1356 56.519845 42.016551 17.083837 110.45915 -415.1356 0 Loop time of 0.0144989 on 1 procs for 1 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135598017 -415.135598017 -415.135598017 Force two-norm initial, final = 0.204411 0.204411 Force max component initial, final = 0.133257 0.133257 Final line search alpha, max atom move = 2.86266e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012302 | 0.012302 | 0.012302 | 0.0 | 84.85 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 4.81 Comm | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001073 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 -415.13558 -415.13558 57.068546 42.143902 17.274099 111.78764 -415.13558 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 -415.13558 -415.13558 57.068546 42.143902 17.274099 111.78764 -415.13558 0 179 -415.13558 -415.13558 57.068546 42.143902 17.274099 111.78764 -415.13558 0 Loop time of 0.0155439 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135584646 -415.135584646 -415.135584646 Force two-norm initial, final = 0.205559 0.205559 Force max component initial, final = 0.13486 0.13486 Final line search alpha, max atom move = 2.82864e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012897 | 0.012897 | 0.012897 | 0.0 | 82.97 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 7.03 Comm | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001098 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 -415.13557 -415.13557 57.615238 42.268723 17.460605 113.11638 -415.13557 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 -415.13557 -415.13557 57.615238 42.268723 17.460605 113.11638 -415.13557 0 180 -415.13557 -415.13557 57.615238 42.268723 17.460605 113.11638 -415.13557 0 Loop time of 0.0174291 on 1 procs for 1 steps with 116 atoms 114.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135571399 -415.135571399 -415.135571399 Force two-norm initial, final = 0.206714 0.206714 Force max component initial, final = 0.136463 0.136463 Final line search alpha, max atom move = 2.79542e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01485 | 0.01485 | 0.01485 | 0.0 | 85.20 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 4.19 Comm | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001347 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -415.13556 -415.13556 58.155139 42.386193 17.638501 114.44072 -415.13556 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -415.13556 -415.13556 58.155139 42.386193 17.638501 114.44072 -415.13556 0 181 -415.13556 -415.13556 58.155139 42.386193 17.638501 114.44072 -415.13556 0 Loop time of 0.021369 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135558277 -415.135558277 -415.135558277 Force two-norm initial, final = 0.207869 0.207869 Force max component initial, final = 0.13806 0.13806 Final line search alpha, max atom move = 2.76307e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018208 | 0.018208 | 0.018208 | 0.0 | 85.21 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.24 Comm | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001822 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 -415.13555 -415.13555 58.688664 42.497097 17.807818 115.76108 -415.13555 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 -415.13555 -415.13555 58.688664 42.497097 17.807818 115.76108 -415.13555 0 182 -415.13555 -415.13555 58.688664 42.497097 17.807818 115.76108 -415.13555 0 Loop time of 0.014725 on 1 procs for 1 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135545281 -415.135545281 -415.135545281 Force two-norm initial, final = 0.209024 0.209024 Force max component initial, final = 0.139653 0.139653 Final line search alpha, max atom move = 2.73155e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01257 | 0.01257 | 0.01257 | 0.0 | 85.36 Neigh | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 4.75 Comm | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001036 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -415.13553 -415.13553 59.21573 42.601224 17.968539 117.07743 -415.13553 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -415.13553 -415.13553 59.21573 42.601224 17.968539 117.07743 -415.13553 0 183 -415.13553 -415.13553 59.21573 42.601224 17.968539 117.07743 -415.13553 0 Loop time of 0.0163369 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135532411 -415.135532411 -415.135532411 Force two-norm initial, final = 0.21018 0.21018 Force max component initial, final = 0.141241 0.141241 Final line search alpha, max atom move = 2.70084e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013861 | 0.013861 | 0.013861 | 0.0 | 84.85 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 4.46 Comm | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001292 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -415.13552 -415.13552 59.736908 42.698991 18.121427 118.39031 -415.13552 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -415.13552 -415.13552 59.736908 42.698991 18.121427 118.39031 -415.13552 0 184 -415.13552 -415.13552 59.736908 42.698991 18.121427 118.39031 -415.13552 0 Loop time of 0.0162499 on 1 procs for 1 steps with 116 atoms 123.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135519668 -415.135519668 -415.135519668 Force two-norm initial, final = 0.211336 0.211336 Force max component initial, final = 0.142825 0.142825 Final line search alpha, max atom move = 2.67089e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013878 | 0.013878 | 0.013878 | 0.0 | 85.40 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.30 Comm | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.06 Other | | 0.001201 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 -415.13551 -415.13551 60.254097 42.792711 18.268137 119.70144 -415.13551 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 -415.13551 -415.13551 60.254097 42.792711 18.268137 119.70144 -415.13551 0 185 -415.13551 -415.13551 60.254097 42.792711 18.268137 119.70144 -415.13551 0 Loop time of 0.0147469 on 1 procs for 1 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135507053 -415.135507053 -415.135507053 Force two-norm initial, final = 0.212495 0.212495 Force max component initial, final = 0.144407 0.144407 Final line search alpha, max atom move = 2.64164e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012505 | 0.012505 | 0.012505 | 0.0 | 84.80 Neigh | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 4.82 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.001105 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -415.13549 -415.13549 60.764809 42.880441 18.404574 121.00941 -415.13549 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -415.13549 -415.13549 60.764809 42.880441 18.404574 121.00941 -415.13549 0 186 -415.13549 -415.13549 60.764809 42.880441 18.404574 121.00941 -415.13549 0 Loop time of 0.015012 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135494567 -415.135494567 -415.135494567 Force two-norm initial, final = 0.213655 0.213655 Force max component initial, final = 0.145985 0.145985 Final line search alpha, max atom move = 2.61308e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012805 | 0.012805 | 0.012805 | 0.0 | 85.30 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 4.83 Comm | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001053 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 -415.13548 -415.13548 61.268643 42.961545 18.530726 122.31366 -415.13548 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 -415.13548 -415.13548 61.268643 42.961545 18.530726 122.31366 -415.13548 0 187 -415.13548 -415.13548 61.268643 42.961545 18.530726 122.31366 -415.13548 0 Loop time of 0.0191841 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135482211 -415.135482211 -415.135482211 Force two-norm initial, final = 0.214814 0.214814 Force max component initial, final = 0.147558 0.147558 Final line search alpha, max atom move = 2.58522e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016295 | 0.016295 | 0.016295 | 0.0 | 84.94 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 3.74 Comm | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001592 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 -415.13547 -415.13547 61.768411 43.03819 18.65067 123.61637 -415.13547 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 -415.13547 -415.13547 61.768411 43.03819 18.65067 123.61637 -415.13547 0 188 -415.13547 -415.13547 61.768411 43.03819 18.65067 123.61637 -415.13547 0 Loop time of 0.019578 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135469986 -415.135469986 -415.135469986 Force two-norm initial, final = 0.215976 0.215976 Force max component initial, final = 0.14913 0.14913 Final line search alpha, max atom move = 2.55797e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016334 | 0.016334 | 0.016334 | 0.0 | 83.43 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 5.59 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001555 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 -415.13546 -415.13546 62.267195 43.114062 18.766466 124.92106 -415.13546 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 -415.13546 -415.13546 62.267195 43.114062 18.766466 124.92106 -415.13546 0 189 -415.13546 -415.13546 62.267195 43.114062 18.766466 124.92106 -415.13546 0 Loop time of 0.0207942 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135457891 -415.135457891 -415.135457891 Force two-norm initial, final = 0.217145 0.217145 Force max component initial, final = 0.150704 0.150704 Final line search alpha, max atom move = 2.53126e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017333 | 0.017333 | 0.017333 | 0.0 | 83.35 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 5.37 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001703 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 -415.13545 -415.13545 62.764777 43.188627 18.878063 126.22764 -415.13545 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 -415.13545 -415.13545 62.764777 43.188627 18.878063 126.22764 -415.13545 0 190 -415.13545 -415.13545 62.764777 43.188627 18.878063 126.22764 -415.13545 0 Loop time of 0.0154359 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135445928 -415.135445928 -415.135445928 Force two-norm initial, final = 0.21832 0.21832 Force max component initial, final = 0.15228 0.15228 Final line search alpha, max atom move = 2.50506e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012809 | 0.012809 | 0.012809 | 0.0 | 82.98 Neigh | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 6.72 Comm | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001126 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 -415.13543 -415.13543 63.263772 43.265172 18.989993 127.53615 -415.13543 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 -415.13543 -415.13543 63.263772 43.265172 18.989993 127.53615 -415.13543 0 191 -415.13543 -415.13543 63.263772 43.265172 18.989993 127.53615 -415.13543 0 Loop time of 0.0185039 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135434095 -415.135434095 -415.135434095 Force two-norm initial, final = 0.219502 0.219502 Force max component initial, final = 0.153858 0.153858 Final line search alpha, max atom move = 2.47936e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015795 | 0.015795 | 0.015795 | 0.0 | 85.36 Neigh | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 3.89 Comm | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001447 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 -415.13542 -415.13542 63.766896 43.345846 19.105151 128.84969 -415.13542 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 -415.13542 -415.13542 63.766896 43.345846 19.105151 128.84969 -415.13542 0 192 -415.13542 -415.13542 63.766896 43.345846 19.105151 128.84969 -415.13542 0 Loop time of 0.0162859 on 1 procs for 1 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135422392 -415.135422392 -415.135422392 Force two-norm initial, final = 0.220696 0.220696 Force max component initial, final = 0.155443 0.155443 Final line search alpha, max atom move = 2.45408e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013902 | 0.013902 | 0.013902 | 0.0 | 85.36 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.43 Comm | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.14 Other | | 0.001178 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 -415.13541 -415.13541 64.273497 43.431293 19.223594 130.1656 -415.13541 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 -415.13541 -415.13541 64.273497 43.431293 19.223594 130.1656 -415.13541 0 193 -415.13541 -415.13541 64.273497 43.431293 19.223594 130.1656 -415.13541 0 Loop time of 0.0181708 on 1 procs for 1 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135410816 -415.135410816 -415.135410816 Force two-norm initial, final = 0.221898 0.221898 Force max component initial, final = 0.157031 0.157031 Final line search alpha, max atom move = 2.42927e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015357 | 0.015357 | 0.015357 | 0.0 | 84.51 Neigh | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 4.31 Comm | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001477 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 -415.1354 -415.1354 64.78254 43.520541 19.345319 131.48176 -415.1354 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 -415.1354 -415.1354 64.78254 43.520541 19.345319 131.48176 -415.1354 0 194 -415.1354 -415.1354 64.78254 43.520541 19.345319 131.48176 -415.1354 0 Loop time of 0.0200019 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135399365 -415.135399365 -415.135399365 Force two-norm initial, final = 0.223108 0.223108 Force max component initial, final = 0.158618 0.158618 Final line search alpha, max atom move = 2.40495e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016597 | 0.016597 | 0.016597 | 0.0 | 82.98 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 5.47 Comm | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001681 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -415.13539 -415.13539 65.293219 43.61284 19.470321 132.7965 -415.13539 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -415.13539 -415.13539 65.293219 43.61284 19.470321 132.7965 -415.13539 0 195 -415.13539 -415.13539 65.293219 43.61284 19.470321 132.7965 -415.13539 0 Loop time of 0.0161099 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135388039 -415.135388039 -415.135388039 Force two-norm initial, final = 0.224322 0.224322 Force max component initial, final = 0.160204 0.160204 Final line search alpha, max atom move = 2.38114e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013682 | 0.013682 | 0.013682 | 0.0 | 84.93 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 4.37 Comm | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001257 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 -415.13538 -415.13538 65.806342 43.710147 19.598754 134.11013 -415.13538 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 -415.13538 -415.13538 65.806342 43.710147 19.598754 134.11013 -415.13538 0 196 -415.13538 -415.13538 65.806342 43.710147 19.598754 134.11013 -415.13538 0 Loop time of 0.0229011 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135376836 -415.135376836 -415.135376836 Force two-norm initial, final = 0.225541 0.225541 Force max component initial, final = 0.161789 0.161789 Final line search alpha, max atom move = 2.35782e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019215 | 0.019215 | 0.019215 | 0.0 | 83.90 Neigh | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 4.48 Comm | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.001997 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 196 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 -415.13537 -415.13537 66.3256 43.815927 19.734156 135.42672 -415.13537 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 -415.13537 -415.13537 66.3256 43.815927 19.734156 135.42672 -415.13537 0 197 -415.13537 -415.13537 66.3256 43.815927 19.734156 135.42672 -415.13537 0 Loop time of 0.017122 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135365753 -415.135365753 -415.135365753 Force two-norm initial, final = 0.226771 0.226771 Force max component initial, final = 0.163377 0.163377 Final line search alpha, max atom move = 2.3349e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014176 | 0.014176 | 0.014176 | 0.0 | 82.79 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 6.49 Comm | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001315 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197 -415.13535 -415.13535 66.849382 43.927922 19.876759 136.74346 -415.13535 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197 -415.13535 -415.13535 66.849382 43.927922 19.876759 136.74346 -415.13535 0 198 -415.13535 -415.13535 66.849382 43.927922 19.876759 136.74346 -415.13535 0 Loop time of 0.0149069 on 1 procs for 1 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135354791 -415.135354791 -415.135354791 Force two-norm initial, final = 0.228008 0.228008 Force max component initial, final = 0.164966 0.164966 Final line search alpha, max atom move = 2.31241e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012681 | 0.012681 | 0.012681 | 0.0 | 85.07 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 4.96 Comm | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001051 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 -415.13534 -415.13534 67.377233 44.047908 20.023416 138.06037 -415.13534 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 -415.13534 -415.13534 67.377233 44.047908 20.023416 138.06037 -415.13534 0 199 -415.13534 -415.13534 67.377233 44.047908 20.023416 138.06037 -415.13534 0 Loop time of 0.0148761 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135343946 -415.135343946 -415.135343946 Force two-norm initial, final = 0.229252 0.229252 Force max component initial, final = 0.166555 0.166555 Final line search alpha, max atom move = 2.29036e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012625 | 0.012625 | 0.012625 | 0.0 | 84.87 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.80 Comm | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001095 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -415.13533 -415.13533 67.907465 44.173898 20.172417 139.37608 -415.13533 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -415.13533 -415.13533 67.907465 44.173898 20.172417 139.37608 -415.13533 0 200 -415.13533 -415.13533 67.907465 44.173898 20.172417 139.37608 -415.13533 0 Loop time of 0.0211339 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135333218 -415.135333218 -415.135333218 Force two-norm initial, final = 0.230501 0.230501 Force max component initial, final = 0.168142 0.168142 Final line search alpha, max atom move = 2.26874e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017905 | 0.017905 | 0.017905 | 0.0 | 84.72 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 3.42 Comm | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001902 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -415.13532 -415.13532 68.44195 44.307619 20.325998 140.69223 -415.13532 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -415.13532 -415.13532 68.44195 44.307619 20.325998 140.69223 -415.13532 0 201 -415.13532 -415.13532 68.44195 44.307619 20.325998 140.69223 -415.13532 0 Loop time of 0.0183229 on 1 procs for 1 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135322607 -415.135322607 -415.135322607 Force two-norm initial, final = 0.231758 0.231758 Force max component initial, final = 0.16973 0.16973 Final line search alpha, max atom move = 2.24751e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015247 | 0.015247 | 0.015247 | 0.0 | 83.21 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 5.89 Comm | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001463 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -415.13531 -415.13531 68.975081 44.443924 20.477417 142.0039 -415.13531 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -415.13531 -415.13531 68.975081 44.443924 20.477417 142.0039 -415.13531 0 202 -415.13531 -415.13531 68.975081 44.443924 20.477417 142.0039 -415.13531 0 Loop time of 0.0149319 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135312114 -415.135312114 -415.135312114 Force two-norm initial, final = 0.233015 0.233015 Force max component initial, final = 0.171312 0.171312 Final line search alpha, max atom move = 2.22675e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012733 | 0.012733 | 0.012733 | 0.0 | 85.27 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.81 Comm | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001055 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -415.1353 -415.1353 69.508109 44.584296 20.627602 143.31243 -415.1353 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -415.1353 -415.1353 69.508109 44.584296 20.627602 143.31243 -415.1353 0 203 -415.1353 -415.1353 69.508109 44.584296 20.627602 143.31243 -415.1353 0 Loop time of 0.0146968 on 1 procs for 1 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135301741 -415.135301741 -415.135301741 Force two-norm initial, final = 0.234274 0.234274 Force max component initial, final = 0.172891 0.172891 Final line search alpha, max atom move = 2.20642e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012537 | 0.012537 | 0.012537 | 0.0 | 85.30 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.77 Comm | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.00104 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -415.13529 -415.13529 70.040583 44.728177 20.776582 144.61699 -415.13529 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -415.13529 -415.13529 70.040583 44.728177 20.776582 144.61699 -415.13529 0 204 -415.13529 -415.13529 70.040583 44.728177 20.776582 144.61699 -415.13529 0 Loop time of 0.017662 on 1 procs for 1 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135291487 -415.135291487 -415.135291487 Force two-norm initial, final = 0.235534 0.235534 Force max component initial, final = 0.174465 0.174465 Final line search alpha, max atom move = 2.18652e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015002 | 0.015002 | 0.015002 | 0.0 | 84.94 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 4.24 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.00136 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -415.13528 -415.13528 70.568864 44.869958 20.924352 145.91228 -415.13528 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -415.13528 -415.13528 70.568864 44.869958 20.924352 145.91228 -415.13528 0 205 -415.13528 -415.13528 70.568864 44.869958 20.924352 145.91228 -415.13528 0 Loop time of 0.0147512 on 1 procs for 1 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135281355 -415.135281355 -415.135281355 Force two-norm initial, final = 0.236789 0.236789 Force max component initial, final = 0.176027 0.176027 Final line search alpha, max atom move = 2.16711e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012558 | 0.012558 | 0.012558 | 0.0 | 85.13 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 4.76 Comm | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001046 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -415.13527 -415.13527 71.093268 45.010198 21.070936 147.19867 -415.13527 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -415.13527 -415.13527 71.093268 45.010198 21.070936 147.19867 -415.13527 0 206 -415.13527 -415.13527 71.093268 45.010198 21.070936 147.19867 -415.13527 0 Loop time of 0.0181191 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135271345 -415.135271345 -415.135271345 Force two-norm initial, final = 0.23804 0.23804 Force max component initial, final = 0.177579 0.177579 Final line search alpha, max atom move = 2.14817e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015409 | 0.015409 | 0.015409 | 0.0 | 85.04 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 4.03 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.00146 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -415.13526 -415.13526 71.611147 45.145308 21.215713 148.47242 -415.13526 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -415.13526 -415.13526 71.611147 45.145308 21.215713 148.47242 -415.13526 0 207 -415.13526 -415.13526 71.611147 45.145308 21.215713 148.47242 -415.13526 0 Loop time of 0.017832 on 1 procs for 1 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13526146 -415.13526146 -415.13526146 Force two-norm initial, final = 0.239281 0.239281 Force max component initial, final = 0.179116 0.179116 Final line search alpha, max atom move = 2.12974e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014738 | 0.014738 | 0.014738 | 0.0 | 82.65 Neigh | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 6.38 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001437 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -415.13525 -415.13525 72.11678 45.268166 21.355451 149.72672 -415.13525 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -415.13525 -415.13525 72.11678 45.268166 21.355451 149.72672 -415.13525 0 208 -415.13525 -415.13525 72.11678 45.268166 21.355451 149.72672 -415.13525 0 Loop time of 0.015327 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135251702 -415.135251702 -415.135251702 Force two-norm initial, final = 0.240505 0.240505 Force max component initial, final = 0.180629 0.180629 Final line search alpha, max atom move = 2.1119e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01314 | 0.01314 | 0.01314 | 0.0 | 85.73 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 4.55 Comm | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001056 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -415.13524 -415.13524 72.609927 45.378511 21.489767 150.9615 -415.13524 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -415.13524 -415.13524 72.609927 45.378511 21.489767 150.9615 -415.13524 0 209 -415.13524 -415.13524 72.609927 45.378511 21.489767 150.9615 -415.13524 0 Loop time of 0.015008 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135242072 -415.135242072 -415.135242072 Force two-norm initial, final = 0.241711 0.241711 Force max component initial, final = 0.182119 0.182119 Final line search alpha, max atom move = 2.09462e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01279 | 0.01279 | 0.01279 | 0.0 | 85.22 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 4.96 Comm | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001044 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -415.13523 -415.13523 73.093073 45.4777 21.620093 152.18143 -415.13523 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -415.13523 -415.13523 73.093073 45.4777 21.620093 152.18143 -415.13523 0 210 -415.13523 -415.13523 73.093073 45.4777 21.620093 152.18143 -415.13523 0 Loop time of 0.02087 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135232573 -415.135232573 -415.135232573 Force two-norm initial, final = 0.242903 0.242903 Force max component initial, final = 0.18359 0.18359 Final line search alpha, max atom move = 2.07783e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017667 | 0.017667 | 0.017667 | 0.0 | 84.65 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 3.81 Comm | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001777 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -415.13522 -415.13522 73.566 45.56591 21.746979 153.38511 -415.13522 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -415.13522 -415.13522 73.566 45.56591 21.746979 153.38511 -415.13522 0 211 -415.13522 -415.13522 73.566 45.56591 21.746979 153.38511 -415.13522 0 Loop time of 0.0164649 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135223206 -415.135223206 -415.135223206 Force two-norm initial, final = 0.244081 0.244081 Force max component initial, final = 0.185042 0.185042 Final line search alpha, max atom move = 2.06153e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014042 | 0.014042 | 0.014042 | 0.0 | 85.29 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 4.27 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.00125 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -415.13521 -415.13521 74.026899 45.642083 21.867293 154.57132 -415.13521 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -415.13521 -415.13521 74.026899 45.642083 21.867293 154.57132 -415.13521 0 212 -415.13521 -415.13521 74.026899 45.642083 21.867293 154.57132 -415.13521 0 Loop time of 0.01597 on 1 procs for 1 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13521397 -415.13521397 -415.13521397 Force two-norm initial, final = 0.245242 0.245242 Force max component initial, final = 0.186473 0.186473 Final line search alpha, max atom move = 2.04571e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013595 | 0.013595 | 0.013595 | 0.0 | 85.13 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.43 Comm | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.13 Other | | 0.001199 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -415.1352 -415.1352 74.48243 45.714243 21.985129 155.74792 -415.1352 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -415.1352 -415.1352 74.48243 45.714243 21.985129 155.74792 -415.1352 0 213 -415.1352 -415.1352 74.48243 45.714243 21.985129 155.74792 -415.1352 0 Loop time of 0.0147231 on 1 procs for 1 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135204868 -415.135204868 -415.135204868 Force two-norm initial, final = 0.246395 0.246395 Force max component initial, final = 0.187893 0.187893 Final line search alpha, max atom move = 2.03025e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012557 | 0.012557 | 0.012557 | 0.0 | 85.29 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 4.63 Comm | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001052 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -415.1352 -415.1352 74.93477 45.786079 22.099802 156.91843 -415.1352 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -415.1352 -415.1352 74.93477 45.786079 22.099802 156.91843 -415.1352 0 214 -415.1352 -415.1352 74.93477 45.786079 22.099802 156.91843 -415.1352 0 Loop time of 0.017797 on 1 procs for 1 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135195897 -415.135195897 -415.135195897 Force two-norm initial, final = 0.247546 0.247546 Force max component initial, final = 0.189305 0.189305 Final line search alpha, max atom move = 2.01511e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015081 | 0.015081 | 0.015081 | 0.0 | 84.74 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.12 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001388 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -415.13519 -415.13519 75.384478 45.858749 22.210834 158.08385 -415.13519 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -415.13519 -415.13519 75.384478 45.858749 22.210834 158.08385 -415.13519 0 215 -415.13519 -415.13519 75.384478 45.858749 22.210834 158.08385 -415.13519 0 Loop time of 0.016881 on 1 procs for 1 steps with 116 atoms 118.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135187057 -415.135187057 -415.135187057 Force two-norm initial, final = 0.248694 0.248694 Force max component initial, final = 0.190711 0.190711 Final line search alpha, max atom move = 2.00025e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014329 | 0.014329 | 0.014329 | 0.0 | 84.88 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.28 Comm | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001337 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -415.13518 -415.13518 75.836638 45.940008 22.318221 159.25169 -415.13518 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -415.13518 -415.13518 75.836638 45.940008 22.318221 159.25169 -415.13518 0 216 -415.13518 -415.13518 75.836638 45.940008 22.318221 159.25169 -415.13518 0 Loop time of 0.014935 on 1 procs for 1 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135178346 -415.135178346 -415.135178346 Force two-norm initial, final = 0.249849 0.249849 Force max component initial, final = 0.19212 0.19212 Final line search alpha, max atom move = 1.98558e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012712 | 0.012712 | 0.012712 | 0.0 | 85.12 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.89 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.13 Other | | 0.001066 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -415.13517 -415.13517 76.292511 46.031034 22.422081 160.42442 -415.13517 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -415.13517 -415.13517 76.292511 46.031034 22.422081 160.42442 -415.13517 0 217 -415.13517 -415.13517 76.292511 46.031034 22.422081 160.42442 -415.13517 0 Loop time of 0.0149729 on 1 procs for 1 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135169761 -415.135169761 -415.135169761 Force two-norm initial, final = 0.251013 0.251013 Force max component initial, final = 0.193534 0.193534 Final line search alpha, max atom move = 1.97107e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01276 | 0.01276 | 0.01276 | 0.0 | 85.22 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 4.87 Comm | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.00105 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -415.13516 -415.13516 76.75306 46.132116 22.522776 161.60429 -415.13516 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -415.13516 -415.13516 76.75306 46.132116 22.522776 161.60429 -415.13516 0 218 -415.13516 -415.13516 76.75306 46.132116 22.522776 161.60429 -415.13516 0 Loop time of 0.020535 on 1 procs for 1 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1351613 -415.1351613 -415.1351613 Force two-norm initial, final = 0.252188 0.252188 Force max component initial, final = 0.194958 0.194958 Final line search alpha, max atom move = 1.95668e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017441 | 0.017441 | 0.017441 | 0.0 | 84.93 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.52 Comm | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001737 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -415.13515 -415.13515 77.22024 46.245344 22.623211 162.79217 -415.13515 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -415.13515 -415.13515 77.22024 46.245344 22.623211 162.79217 -415.13515 0 219 -415.13515 -415.13515 77.22024 46.245344 22.623211 162.79217 -415.13515 0 Loop time of 0.017431 on 1 procs for 1 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135152961 -415.135152961 -415.135152961 Force two-norm initial, final = 0.253377 0.253377 Force max component initial, final = 0.196391 0.196391 Final line search alpha, max atom move = 1.9424e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014223 | 0.014223 | 0.014223 | 0.0 | 81.59 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.15 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.00201 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -415.13514 -415.13514 77.694479 46.371066 22.723964 163.98841 -415.13514 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -415.13514 -415.13514 77.694479 46.371066 22.723964 163.98841 -415.13514 0 220 -415.13514 -415.13514 77.694479 46.371066 22.723964 163.98841 -415.13514 0 Loop time of 0.0185699 on 1 procs for 1 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135144742 -415.135144742 -415.135144742 Force two-norm initial, final = 0.254579 0.254579 Force max component initial, final = 0.197834 0.197834 Final line search alpha, max atom move = 1.92823e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015532 | 0.015532 | 0.015532 | 0.0 | 83.64 Neigh | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 5.19 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.00153 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -415.13514 -415.13514 78.173317 46.505492 22.824894 165.18956 -415.13514 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -415.13514 -415.13514 78.173317 46.505492 22.824894 165.18956 -415.13514 0 221 -415.13514 -415.13514 78.173317 46.505492 22.824894 165.18956 -415.13514 0 Loop time of 0.0180659 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135136642 -415.135136642 -415.135136642 Force two-norm initial, final = 0.25579 0.25579 Force max component initial, final = 0.199283 0.199283 Final line search alpha, max atom move = 9.57105e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015176 | 0.015176 | 0.015176 | 0.0 | 84.01 Neigh | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 4.92 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001457 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -415.13513 -415.13513 78.652538 46.642342 22.925774 166.3895 -415.13513 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -415.13513 -415.13513 78.652538 46.642342 22.925774 166.3895 -415.13513 0 222 -415.13513 -415.13513 78.652538 46.642342 22.925774 166.3895 -415.13513 0 Loop time of 0.0179641 on 1 procs for 1 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135128659 -415.135128659 -415.135128659 Force two-norm initial, final = 0.257004 0.257004 Force max component initial, final = 0.200731 0.200731 Final line search alpha, max atom move = 9.50203e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014892 | 0.014892 | 0.014892 | 0.0 | 82.90 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 6.03 Comm | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001442 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -415.13512 -415.13512 79.13547 46.784885 23.030117 167.59141 -415.13512 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -415.13512 -415.13512 79.13547 46.784885 23.030117 167.59141 -415.13512 0 223 -415.13512 -415.13512 79.13547 46.784885 23.030117 167.59141 -415.13512 0 Loop time of 0.0219519 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135120795 -415.135120795 -415.135120795 Force two-norm initial, final = 0.258224 0.258224 Force max component initial, final = 0.202181 0.202181 Final line search alpha, max atom move = 9.43388e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018595 | 0.018595 | 0.018595 | 0.0 | 84.71 Neigh | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 3.80 Comm | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001881 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -415.13511 -415.13511 79.616549 46.9254 23.13645 168.7878 -415.13511 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -415.13511 -415.13511 79.616549 46.9254 23.13645 168.7878 -415.13511 0 224 -415.13511 -415.13511 79.616549 46.9254 23.13645 168.7878 -415.13511 0 Loop time of 0.018132 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135113051 -415.135113051 -415.135113051 Force two-norm initial, final = 0.25944 0.25944 Force max component initial, final = 0.203624 0.203624 Final line search alpha, max atom move = 9.36701e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015278 | 0.015278 | 0.015278 | 0.0 | 84.26 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.12 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.29 Other | | 0.001539 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -415.13511 -415.13511 80.094099 47.061415 23.244709 169.97617 -415.13511 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -415.13511 -415.13511 80.094099 47.061415 23.244709 169.97617 -415.13511 0 225 -415.13511 -415.13511 80.094099 47.061415 23.244709 169.97617 -415.13511 0 Loop time of 0.019393 on 1 procs for 1 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135105427 -415.135105427 -415.135105427 Force two-norm initial, final = 0.260652 0.260652 Force max component initial, final = 0.205058 0.205058 Final line search alpha, max atom move = 9.30153e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016278 | 0.016278 | 0.016278 | 0.0 | 83.94 Neigh | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 5.00 Comm | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.001559 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 -415.1351 -415.1351 80.568651 47.193295 23.355559 171.1571 -415.1351 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 -415.1351 -415.1351 80.568651 47.193295 23.355559 171.1571 -415.1351 0 226 -415.1351 -415.1351 80.568651 47.193295 23.355559 171.1571 -415.1351 0 Loop time of 0.0153921 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135097925 -415.135097925 -415.135097925 Force two-norm initial, final = 0.261857 0.261857 Force max component initial, final = 0.206482 0.206482 Final line search alpha, max atom move = 9.23735e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013108 | 0.013108 | 0.013108 | 0.0 | 85.16 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 4.79 Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001101 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 -415.13509 -415.13509 81.040219 47.321052 23.468991 172.33062 -415.13509 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 -415.13509 -415.13509 81.040219 47.321052 23.468991 172.33062 -415.13509 0 227 -415.13509 -415.13509 81.040219 47.321052 23.468991 172.33062 -415.13509 0 Loop time of 0.0157342 on 1 procs for 1 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135090547 -415.135090547 -415.135090547 Force two-norm initial, final = 0.263058 0.263058 Force max component initial, final = 0.207898 0.207898 Final line search alpha, max atom move = 9.17444e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013402 | 0.013402 | 0.013402 | 0.0 | 85.18 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 4.79 Comm | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.00113 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 -415.13508 -415.13508 81.509927 47.445008 23.584962 173.49981 -415.13508 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 -415.13508 -415.13508 81.509927 47.445008 23.584962 173.49981 -415.13508 0 228 -415.13508 -415.13508 81.509927 47.445008 23.584962 173.49981 -415.13508 0 Loop time of 0.016999 on 1 procs for 1 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135083294 -415.135083294 -415.135083294 Force two-norm initial, final = 0.264256 0.264256 Force max component initial, final = 0.209309 0.209309 Final line search alpha, max atom move = 9.11262e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014428 | 0.014428 | 0.014428 | 0.0 | 84.88 Neigh | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 4.43 Comm | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001323 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -415.13508 -415.13508 81.9776 47.564838 23.703393 174.66457 -415.13508 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -415.13508 -415.13508 81.9776 47.564838 23.703393 174.66457 -415.13508 0 229 -415.13508 -415.13508 81.9776 47.564838 23.703393 174.66457 -415.13508 0 Loop time of 0.0159919 on 1 procs for 1 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135076166 -415.135076166 -415.135076166 Force two-norm initial, final = 0.265452 0.265452 Force max component initial, final = 0.210714 0.210714 Final line search alpha, max atom move = 9.05185e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013675 | 0.013675 | 0.013675 | 0.0 | 85.51 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 4.46 Comm | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.07 Other | | 0.001144 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 -415.13507 -415.13507 82.442978 47.682834 23.821261 175.82484 -415.13507 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 -415.13507 -415.13507 82.442978 47.682834 23.821261 175.82484 -415.13507 0 230 -415.13507 -415.13507 82.442978 47.682834 23.821261 175.82484 -415.13507 0 Loop time of 0.017946 on 1 procs for 1 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135069165 -415.135069165 -415.135069165 Force two-norm initial, final = 0.266645 0.266645 Force max component initial, final = 0.212113 0.212113 Final line search alpha, max atom move = 8.99212e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015213 | 0.015213 | 0.015213 | 0.0 | 84.77 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.13 Comm | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001469 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -415.13506 -415.13506 82.909239 47.801085 23.938711 176.98792 -415.13506 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -415.13506 -415.13506 82.909239 47.801085 23.938711 176.98792 -415.13506 0 231 -415.13506 -415.13506 82.909239 47.801085 23.938711 176.98792 -415.13506 0 Loop time of 0.022471 on 1 procs for 1 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13506229 -415.13506229 -415.13506229 Force two-norm initial, final = 0.267844 0.267844 Force max component initial, final = 0.213517 0.213517 Final line search alpha, max atom move = 8.93303e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018628 | 0.018628 | 0.018628 | 0.0 | 82.90 Neigh | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 5.83 Comm | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001868 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 -415.13506 -415.13506 83.376575 47.920014 24.056078 178.15363 -415.13506 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 -415.13506 -415.13506 83.376575 47.920014 24.056078 178.15363 -415.13506 0 232 -415.13506 -415.13506 83.376575 47.920014 24.056078 178.15363 -415.13506 0 Loop time of 0.01899 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135055542 -415.135055542 -415.135055542 Force two-norm initial, final = 0.269047 0.269047 Force max component initial, final = 0.214923 0.214923 Final line search alpha, max atom move = 8.87457e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016071 | 0.016071 | 0.016071 | 0.0 | 84.63 Neigh | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 4.97 Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001433 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 232 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232 -415.13505 -415.13505 83.847275 48.043926 24.172013 179.32589 -415.13505 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232 -415.13505 -415.13505 83.847275 48.043926 24.172013 179.32589 -415.13505 0 233 -415.13505 -415.13505 83.847275 48.043926 24.172013 179.32589 -415.13505 0 Loop time of 0.0170319 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135048922 -415.135048922 -415.135048922 Force two-norm initial, final = 0.27026 0.27026 Force max component initial, final = 0.216337 0.216337 Final line search alpha, max atom move = 8.81656e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014176 | 0.014176 | 0.014176 | 0.0 | 83.23 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 6.61 Comm | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.17 Other | | 0.001234 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233 -415.13504 -415.13504 84.319794 48.171577 24.284398 180.50341 -415.13504 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233 -415.13504 -415.13504 84.319794 48.171577 24.284398 180.50341 -415.13504 0 234 -415.13504 -415.13504 84.319794 48.171577 24.284398 180.50341 -415.13504 0 Loop time of 0.0191569 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135042429 -415.135042429 -415.135042429 Force two-norm initial, final = 0.271481 0.271481 Force max component initial, final = 0.217758 0.217758 Final line search alpha, max atom move = 8.75905e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016412 | 0.016412 | 0.016412 | 0.0 | 85.67 Neigh | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 3.78 Comm | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.13 Other | | 0.001485 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 234 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234 -415.13504 -415.13504 84.794721 48.303514 24.393942 181.68671 -415.13504 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234 -415.13504 -415.13504 84.794721 48.303514 24.393942 181.68671 -415.13504 0 235 -415.13504 -415.13504 84.794721 48.303514 24.393942 181.68671 -415.13504 0 Loop time of 0.0246 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135036063 -415.135036063 -415.135036063 Force two-norm initial, final = 0.27271 0.27271 Force max component initial, final = 0.219185 0.219185 Final line search alpha, max atom move = 8.702e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020631 | 0.020631 | 0.020631 | 0.0 | 83.87 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 4.42 Comm | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002099 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235 -415.13503 -415.13503 85.272222 48.440213 24.5006 182.87585 -415.13503 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235 -415.13503 -415.13503 85.272222 48.440213 24.5006 182.87585 -415.13503 0 236 -415.13503 -415.13503 85.272222 48.440213 24.5006 182.87585 -415.13503 0 Loop time of 0.017591 on 1 procs for 1 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135029824 -415.135029824 -415.135029824 Force two-norm initial, final = 0.273948 0.273948 Force max component initial, final = 0.22062 0.22062 Final line search alpha, max atom move = 8.64541e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014682 | 0.014682 | 0.014682 | 0.0 | 83.46 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 6.47 Comm | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001256 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 236 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236 -415.13502 -415.13502 85.751241 48.581369 24.604132 184.06822 -415.13502 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236 -415.13502 -415.13502 85.751241 48.581369 24.604132 184.06822 -415.13502 0 237 -415.13502 -415.13502 85.751241 48.581369 24.604132 184.06822 -415.13502 0 Loop time of 0.024683 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135023714 -415.135023714 -415.135023714 Force two-norm initial, final = 0.275192 0.275192 Force max component initial, final = 0.222058 0.222058 Final line search alpha, max atom move = 8.58941e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020751 | 0.020751 | 0.020751 | 0.0 | 84.07 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 4.55 Comm | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.00208 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237 -415.13502 -415.13502 86.230571 48.725285 24.704519 185.26191 -415.13502 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237 -415.13502 -415.13502 86.230571 48.725285 24.704519 185.26191 -415.13502 0 238 -415.13502 -415.13502 86.230571 48.725285 24.704519 185.26191 -415.13502 0 Loop time of 0.0163569 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135017731 -415.135017731 -415.135017731 Force two-norm initial, final = 0.27644 0.27644 Force max component initial, final = 0.223498 0.223498 Final line search alpha, max atom move = 8.53407e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013687 | 0.013687 | 0.013687 | 0.0 | 83.68 Neigh | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 5.15 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001363 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238 -415.13501 -415.13501 86.710055 48.870239 24.802003 186.45792 -415.13501 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238 -415.13501 -415.13501 86.710055 48.870239 24.802003 186.45792 -415.13501 0 239 -415.13501 -415.13501 86.710055 48.870239 24.802003 186.45792 -415.13501 0 Loop time of 0.0168672 on 1 procs for 1 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135011875 -415.135011875 -415.135011875 Force two-norm initial, final = 0.277692 0.277692 Force max component initial, final = 0.224941 0.224941 Final line search alpha, max atom move = 8.47933e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014376 | 0.014376 | 0.014376 | 0.0 | 85.23 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.37 Comm | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001258 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239 -415.13501 -415.13501 87.188594 49.014456 24.896562 187.65476 -415.13501 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239 -415.13501 -415.13501 87.188594 49.014456 24.896562 187.65476 -415.13501 0 240 -415.13501 -415.13501 87.188594 49.014456 24.896562 187.65476 -415.13501 0 Loop time of 0.0159421 on 1 procs for 1 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135006146 -415.135006146 -415.135006146 Force two-norm initial, final = 0.278946 0.278946 Force max component initial, final = 0.226385 0.226385 Final line search alpha, max atom move = 8.42525e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013612 | 0.013612 | 0.013612 | 0.0 | 85.38 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 4.60 Comm | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001127 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240 -415.135 -415.135 87.666731 49.158091 24.989464 188.85264 -415.135 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240 -415.135 -415.135 87.666731 49.158091 24.989464 188.85264 -415.135 0 241 -415.135 -415.135 87.666731 49.158091 24.989464 188.85264 -415.135 0 Loop time of 0.020098 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.135000544 -415.135000544 -415.135000544 Force two-norm initial, final = 0.280204 0.280204 Force max component initial, final = 0.22783 0.22783 Final line search alpha, max atom move = 8.37181e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01715 | 0.01715 | 0.01715 | 0.0 | 85.33 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 3.74 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001631 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -415.135 -415.135 88.142166 49.29742 25.081076 190.048 -415.135 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -415.135 -415.135 88.142166 49.29742 25.081076 190.048 -415.135 0 242 -415.135 -415.135 88.142166 49.29742 25.081076 190.048 -415.135 0 Loop time of 0.0183339 on 1 procs for 1 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13499507 -415.13499507 -415.13499507 Force two-norm initial, final = 0.28146 0.28146 Force max component initial, final = 0.229272 0.229272 Final line search alpha, max atom move = 8.31915e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015712 | 0.015712 | 0.015712 | 0.0 | 85.70 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 3.96 Comm | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001371 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 242 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242 -415.13499 -415.13499 88.613669 49.430851 25.170503 191.23965 -415.13499 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242 -415.13499 -415.13499 88.613669 49.430851 25.170503 191.23965 -415.13499 0 243 -415.13499 -415.13499 88.613669 49.430851 25.170503 191.23965 -415.13499 0 Loop time of 0.022084 on 1 procs for 1 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134989722 -415.134989722 -415.134989722 Force two-norm initial, final = 0.282712 0.282712 Force max component initial, final = 0.23071 0.23071 Final line search alpha, max atom move = 8.26731e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01848 | 0.01848 | 0.01848 | 0.0 | 83.68 Neigh | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 5.15 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001836 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243 -415.13498 -415.13498 89.082474 49.559507 25.259175 192.42874 -415.13498 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243 -415.13498 -415.13498 89.082474 49.559507 25.259175 192.42874 -415.13498 0 244 -415.13498 -415.13498 89.082474 49.559507 25.259175 192.42874 -415.13498 0 Loop time of 0.0158632 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134984501 -415.134984501 -415.134984501 Force two-norm initial, final = 0.283964 0.283964 Force max component initial, final = 0.232144 0.232144 Final line search alpha, max atom move = 8.21622e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013617 | 0.013617 | 0.013617 | 0.0 | 85.84 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 4.44 Comm | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.13 Other | | 0.001091 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 -415.13498 -415.13498 89.54947 49.684195 25.348162 193.61605 -415.13498 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 -415.13498 -415.13498 89.54947 49.684195 25.348162 193.61605 -415.13498 0 245 -415.13498 -415.13498 89.54947 49.684195 25.348162 193.61605 -415.13498 0 Loop time of 0.0186448 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134979407 -415.134979407 -415.134979407 Force two-norm initial, final = 0.285214 0.285214 Force max component initial, final = 0.233577 0.233577 Final line search alpha, max atom move = 8.16584e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015903 | 0.015903 | 0.015903 | 0.0 | 85.30 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 4.00 Comm | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001438 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 -415.13497 -415.13497 90.01286 49.803376 25.435189 194.80001 -415.13497 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 -415.13497 -415.13497 90.01286 49.803376 25.435189 194.80001 -415.13497 0 246 -415.13497 -415.13497 90.01286 49.803376 25.435189 194.80001 -415.13497 0 Loop time of 0.0157969 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13497444 -415.13497444 -415.13497444 Force two-norm initial, final = 0.286462 0.286462 Force max component initial, final = 0.235005 0.235005 Final line search alpha, max atom move = 8.11621e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013542 | 0.013542 | 0.013542 | 0.0 | 85.73 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.50 Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001095 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 246 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246 -415.13497 -415.13497 90.474791 49.919813 25.521484 195.98307 -415.13497 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246 -415.13497 -415.13497 90.474791 49.919813 25.521484 195.98307 -415.13497 0 247 -415.13497 -415.13497 90.474791 49.919813 25.521484 195.98307 -415.13497 0 Loop time of 0.024684 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134969599 -415.134969599 -415.134969599 Force two-norm initial, final = 0.28771 0.28771 Force max component initial, final = 0.236432 0.236432 Final line search alpha, max atom move = 8.06722e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020803 | 0.020803 | 0.020803 | 0.0 | 84.28 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 4.51 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002063 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 -415.13496 -415.13496 90.934873 50.034087 25.604859 197.16567 -415.13496 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 -415.13496 -415.13496 90.934873 50.034087 25.604859 197.16567 -415.13496 0 248 -415.13496 -415.13496 90.934873 50.034087 25.604859 197.16567 -415.13496 0 Loop time of 0.0224638 on 1 procs for 1 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134964886 -415.134964886 -415.134964886 Force two-norm initial, final = 0.288959 0.288959 Force max component initial, final = 0.237859 0.237859 Final line search alpha, max atom move = 8.01883e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018873 | 0.018873 | 0.018873 | 0.0 | 84.01 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 4.72 Comm | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001862 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 -415.13496 -415.13496 91.394476 50.147774 25.685413 198.35024 -415.13496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 -415.13496 -415.13496 91.394476 50.147774 25.685413 198.35024 -415.13496 0 249 -415.13496 -415.13496 91.394476 50.147774 25.685413 198.35024 -415.13496 0 Loop time of 0.016865 on 1 procs for 1 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134960301 -415.134960301 -415.134960301 Force two-norm initial, final = 0.290211 0.290211 Force max component initial, final = 0.239288 0.239288 Final line search alpha, max atom move = 7.97094e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014373 | 0.014373 | 0.014373 | 0.0 | 85.22 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.41 Comm | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001239 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249 -415.13496 -415.13496 91.854428 50.262636 25.763122 199.53753 -415.13496 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249 -415.13496 -415.13496 91.854428 50.262636 25.763122 199.53753 -415.13496 0 250 -415.13496 -415.13496 91.854428 50.262636 25.763122 199.53753 -415.13496 0 Loop time of 0.0199151 on 1 procs for 1 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134955844 -415.134955844 -415.134955844 Force two-norm initial, final = 0.291468 0.291468 Force max component initial, final = 0.24072 0.24072 Final line search alpha, max atom move = 7.92351e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016679 | 0.016679 | 0.016679 | 0.0 | 83.75 Neigh | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 5.48 Comm | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001577 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250 -415.13495 -415.13495 92.316055 50.381958 25.83776 200.72845 -415.13495 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250 -415.13495 -415.13495 92.316055 50.381958 25.83776 200.72845 -415.13495 0 251 -415.13495 -415.13495 92.316055 50.381958 25.83776 200.72845 -415.13495 0 Loop time of 0.0162458 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134951514 -415.134951514 -415.134951514 Force two-norm initial, final = 0.292731 0.292731 Force max component initial, final = 0.242157 0.242157 Final line search alpha, max atom move = 7.8765e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013854 | 0.013854 | 0.013854 | 0.0 | 85.27 Neigh | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 4.51 Comm | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001199 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251 -415.13495 -415.13495 92.779429 50.505852 25.909323 201.92311 -415.13495 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251 -415.13495 -415.13495 92.779429 50.505852 25.909323 201.92311 -415.13495 0 252 -415.13495 -415.13495 92.779429 50.505852 25.909323 201.92311 -415.13495 0 Loop time of 0.01651 on 1 procs for 1 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134947312 -415.134947312 -415.134947312 Force two-norm initial, final = 0.294 0.294 Force max component initial, final = 0.243598 0.243598 Final line search alpha, max atom move = 7.8299e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01426 | 0.01426 | 0.01426 | 0.0 | 86.37 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 4.29 Comm | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.06 Other | | 0.001103 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252 -415.13494 -415.13494 93.244561 50.63427 25.977873 203.12154 -415.13494 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252 -415.13494 -415.13494 93.244561 50.63427 25.977873 203.12154 -415.13494 0 253 -415.13494 -415.13494 93.244561 50.63427 25.977873 203.12154 -415.13494 0 Loop time of 0.0178349 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134943237 -415.134943237 -415.134943237 Force two-norm initial, final = 0.295275 0.295275 Force max component initial, final = 0.245044 0.245044 Final line search alpha, max atom move = 7.7837e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015183 | 0.015183 | 0.015183 | 0.0 | 85.13 Neigh | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 4.38 Comm | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.00132 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253 -415.13494 -415.13494 93.711318 50.766903 26.043423 204.32363 -415.13494 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253 -415.13494 -415.13494 93.711318 50.766903 26.043423 204.32363 -415.13494 0 254 -415.13494 -415.13494 93.711318 50.766903 26.043423 204.32363 -415.13494 0 Loop time of 0.0190458 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134939289 -415.134939289 -415.134939289 Force two-norm initial, final = 0.296557 0.296557 Force max component initial, final = 0.246494 0.246494 Final line search alpha, max atom move = 7.73791e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015975 | 0.015975 | 0.015975 | 0.0 | 83.88 Neigh | 0.001045 | 0.001045 | 0.001045 | 0.0 | 5.49 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001487 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254 -415.13494 -415.13494 94.17974 50.904011 26.105524 205.52969 -415.13494 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254 -415.13494 -415.13494 94.17974 50.904011 26.105524 205.52969 -415.13494 0 255 -415.13494 -415.13494 94.17974 50.904011 26.105524 205.52969 -415.13494 0 Loop time of 0.0191128 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134935467 -415.134935467 -415.134935467 Force two-norm initial, final = 0.297844 0.297844 Force max component initial, final = 0.247949 0.247949 Final line search alpha, max atom move = 7.6925e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015423 | 0.015423 | 0.015423 | 0.0 | 80.69 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 3.78 Comm | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.002444 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255 -415.13493 -415.13493 94.648878 51.043695 26.164945 206.73799 -415.13493 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255 -415.13493 -415.13493 94.648878 51.043695 26.164945 206.73799 -415.13493 0 256 -415.13493 -415.13493 94.648878 51.043695 26.164945 206.73799 -415.13493 0 Loop time of 0.019695 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134931772 -415.134931772 -415.134931772 Force two-norm initial, final = 0.299136 0.299136 Force max component initial, final = 0.249407 0.249407 Final line search alpha, max atom move = 7.64754e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016547 | 0.016547 | 0.016547 | 0.0 | 84.02 Neigh | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 5.11 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001563 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 -415.13493 -415.13493 95.11831 51.183156 26.224202 207.94757 -415.13493 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 -415.13493 -415.13493 95.11831 51.183156 26.224202 207.94757 -415.13493 0 257 -415.13493 -415.13493 95.11831 51.183156 26.224202 207.94757 -415.13493 0 Loop time of 0.020268 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134928203 -415.134928203 -415.134928203 Force two-norm initial, final = 0.300431 0.300431 Force max component initial, final = 0.250866 0.250866 Final line search alpha, max atom move = 7.60306e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017173 | 0.017173 | 0.017173 | 0.0 | 84.73 Neigh | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 4.71 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001556 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -415.13492 -415.13492 95.586353 51.321466 26.282274 209.15532 -415.13492 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -415.13492 -415.13492 95.586353 51.321466 26.282274 209.15532 -415.13492 0 258 -415.13492 -415.13492 95.586353 51.321466 26.282274 209.15532 -415.13492 0 Loop time of 0.0205641 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134924759 -415.134924759 -415.134924759 Force two-norm initial, final = 0.301726 0.301726 Force max component initial, final = 0.252323 0.252323 Final line search alpha, max atom move = 7.55916e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017612 | 0.017612 | 0.017612 | 0.0 | 85.65 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 3.58 Comm | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001618 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258 -415.13492 -415.13492 96.054012 51.459246 26.342072 210.36072 -415.13492 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258 -415.13492 -415.13492 96.054012 51.459246 26.342072 210.36072 -415.13492 0 259 -415.13492 -415.13492 96.054012 51.459246 26.342072 210.36072 -415.13492 0 Loop time of 0.0211699 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134921441 -415.134921441 -415.134921441 Force two-norm initial, final = 0.30302 0.30302 Force max component initial, final = 0.253777 0.253777 Final line search alpha, max atom move = 7.51584e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017678 | 0.017678 | 0.017678 | 0.0 | 83.51 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 5.17 Comm | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.00178 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259 -415.13492 -415.13492 96.518645 51.592261 26.40404 211.55964 -415.13492 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259 -415.13492 -415.13492 96.518645 51.592261 26.40404 211.55964 -415.13492 0 260 -415.13492 -415.13492 96.518645 51.592261 26.40404 211.55964 -415.13492 0 Loop time of 0.020155 on 1 procs for 1 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134918247 -415.134918247 -415.134918247 Force two-norm initial, final = 0.304308 0.304308 Force max component initial, final = 0.255224 0.255224 Final line search alpha, max atom move = 7.47325e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017128 | 0.017128 | 0.017128 | 0.0 | 84.98 Neigh | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 4.73 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001524 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 -415.13492 -415.13492 96.980445 51.720869 26.468215 212.75225 -415.13492 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 -415.13492 -415.13492 96.980445 51.720869 26.468215 212.75225 -415.13492 0 261 -415.13492 -415.13492 96.980445 51.720869 26.468215 212.75225 -415.13492 0 Loop time of 0.0175722 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134915177 -415.134915177 -415.134915177 Force two-norm initial, final = 0.30559 0.30559 Force max component initial, final = 0.256662 0.256662 Final line search alpha, max atom move = 7.43136e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015029 | 0.015029 | 0.015029 | 0.0 | 85.53 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.38 Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001284 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261 -415.13491 -415.13491 97.439327 51.844912 26.534583 213.93848 -415.13491 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261 -415.13491 -415.13491 97.439327 51.844912 26.534583 213.93848 -415.13491 0 262 -415.13491 -415.13491 97.439327 51.844912 26.534583 213.93848 -415.13491 0 Loop time of 0.0182409 on 1 procs for 1 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134912228 -415.134912228 -415.134912228 Force two-norm initial, final = 0.306867 0.306867 Force max component initial, final = 0.258093 0.258093 Final line search alpha, max atom move = 7.39015e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015114 | 0.015114 | 0.015114 | 0.0 | 82.86 Neigh | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 6.28 Comm | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001423 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 -415.13491 -415.13491 97.895303 51.964484 26.6031 215.11833 -415.13491 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 -415.13491 -415.13491 97.895303 51.964484 26.6031 215.11833 -415.13491 0 263 -415.13491 -415.13491 97.895303 51.964484 26.6031 215.11833 -415.13491 0 Loop time of 0.018832 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.1349094 -415.1349094 -415.1349094 Force two-norm initial, final = 0.308138 0.308138 Force max component initial, final = 0.259517 0.259517 Final line search alpha, max atom move = 7.34962e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016087 | 0.016087 | 0.016087 | 0.0 | 85.42 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 4.01 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.06 Other | | 0.001447 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 -415.13491 -415.13491 98.346352 52.078209 26.672336 216.28851 -415.13491 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 -415.13491 -415.13491 98.346352 52.078209 26.672336 216.28851 -415.13491 0 264 -415.13491 -415.13491 98.346352 52.078209 26.672336 216.28851 -415.13491 0 Loop time of 0.0158868 on 1 procs for 1 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134906691 -415.134906691 -415.134906691 Force two-norm initial, final = 0.3094 0.3094 Force max component initial, final = 0.260928 0.260928 Final line search alpha, max atom move = 7.30985e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013592 | 0.013592 | 0.013592 | 0.0 | 85.55 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.61 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001121 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -415.1349 -415.1349 98.797578 52.194235 26.744531 217.45397 -415.1349 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -415.1349 -415.1349 98.797578 52.194235 26.744531 217.45397 -415.1349 0 265 -415.1349 -415.1349 98.797578 52.194235 26.744531 217.45397 -415.1349 0 Loop time of 0.018132 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134904101 -415.134904101 -415.134904101 Force two-norm initial, final = 0.310659 0.310659 Force max component initial, final = 0.262334 0.262334 Final line search alpha, max atom move = 7.27068e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015214 | 0.015214 | 0.015214 | 0.0 | 83.91 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 5.81 Comm | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.13 Other | | 0.001335 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -415.1349 -415.1349 99.25092 52.315374 26.819694 218.61769 -415.1349 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -415.1349 -415.1349 99.25092 52.315374 26.819694 218.61769 -415.1349 0 266 -415.1349 -415.1349 99.25092 52.315374 26.819694 218.61769 -415.1349 0 Loop time of 0.0177341 on 1 procs for 1 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134901628 -415.134901628 -415.134901628 Force two-norm initial, final = 0.311918 0.311918 Force max component initial, final = 0.263738 0.263738 Final line search alpha, max atom move = 7.23197e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015095 | 0.015095 | 0.015095 | 0.0 | 85.12 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.99 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001431 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 -415.1349 -415.1349 99.704625 52.439806 26.895883 219.77819 -415.1349 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 -415.1349 -415.1349 99.704625 52.439806 26.895883 219.77819 -415.1349 0 267 -415.1349 -415.1349 99.704625 52.439806 26.895883 219.77819 -415.1349 0 Loop time of 0.0203531 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134899274 -415.134899274 -415.134899274 Force two-norm initial, final = 0.313177 0.313177 Force max component initial, final = 0.265138 0.265138 Final line search alpha, max atom move = 7.19379e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017336 | 0.017336 | 0.017336 | 0.0 | 85.18 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 3.47 Comm | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001673 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 -415.1349 -415.1349 100.16107 52.57193 26.971374 220.93992 -415.1349 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 -415.1349 -415.1349 100.16107 52.57193 26.971374 220.93992 -415.1349 0 268 -415.1349 -415.1349 100.16107 52.57193 26.971374 220.93992 -415.1349 0 Loop time of 0.0172269 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134897037 -415.134897037 -415.134897037 Force two-norm initial, final = 0.31444 0.31444 Force max component initial, final = 0.26654 0.26654 Final line search alpha, max atom move = 7.15596e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014628 | 0.014628 | 0.014628 | 0.0 | 84.91 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 4.38 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001367 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268 -415.13489 -415.13489 100.62424 52.716287 27.046927 222.10952 -415.13489 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268 -415.13489 -415.13489 100.62424 52.716287 27.046927 222.10952 -415.13489 0 269 -415.13489 -415.13489 100.62424 52.716287 27.046927 222.10952 -415.13489 0 Loop time of 0.0176771 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13489492 -415.13489492 -415.13489492 Force two-norm initial, final = 0.315715 0.315715 Force max component initial, final = 0.267951 0.267951 Final line search alpha, max atom move = 7.11828e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014747 | 0.014747 | 0.014747 | 0.0 | 83.43 Neigh | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 6.42 Comm | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001296 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 -415.13489 -415.13489 101.09235 52.870897 27.119848 223.28629 -415.13489 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 -415.13489 -415.13489 101.09235 52.870897 27.119848 223.28629 -415.13489 0 270 -415.13489 -415.13489 101.09235 52.870897 27.119848 223.28629 -415.13489 0 Loop time of 0.0173681 on 1 procs for 1 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134892924 -415.134892924 -415.134892924 Force two-norm initial, final = 0.317001 0.317001 Force max component initial, final = 0.26937 0.26937 Final line search alpha, max atom move = 7.08076e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014507 | 0.014507 | 0.014507 | 0.0 | 83.53 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 6.24 Comm | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.13 Other | | 0.001262 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 -415.13489 -415.13489 101.56448 53.035098 27.189168 224.46918 -415.13489 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 -415.13489 -415.13489 101.56448 53.035098 27.189168 224.46918 -415.13489 0 271 -415.13489 -415.13489 101.56448 53.035098 27.189168 224.46918 -415.13489 0 Loop time of 0.0188761 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134891051 -415.134891051 -415.134891051 Force two-norm initial, final = 0.318295 0.318295 Force max component initial, final = 0.270797 0.270797 Final line search alpha, max atom move = 7.04345e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016103 | 0.016103 | 0.016103 | 0.0 | 85.31 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 3.88 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001501 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 -415.13489 -415.13489 102.04065 53.20904 27.254873 225.65804 -415.13489 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 -415.13489 -415.13489 102.04065 53.20904 27.254873 225.65804 -415.13489 0 272 -415.13489 -415.13489 102.04065 53.20904 27.254873 225.65804 -415.13489 0 Loop time of 0.016216 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134889305 -415.134889305 -415.134889305 Force two-norm initial, final = 0.3196 0.3196 Force max component initial, final = 0.272232 0.272232 Final line search alpha, max atom move = 7.00634e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013834 | 0.013834 | 0.013834 | 0.0 | 85.31 Neigh | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 4.61 Comm | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001181 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 -415.13489 -415.13489 102.51773 53.38791 27.31698 226.8483 -415.13489 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 -415.13489 -415.13489 102.51773 53.38791 27.31698 226.8483 -415.13489 0 273 -415.13489 -415.13489 102.51773 53.38791 27.31698 226.8483 -415.13489 0 Loop time of 0.0209479 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134887687 -415.134887687 -415.134887687 Force two-norm initial, final = 0.320907 0.320907 Force max component initial, final = 0.273668 0.273668 Final line search alpha, max atom move = 6.96958e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017473 | 0.017473 | 0.017473 | 0.0 | 83.41 Neigh | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 5.34 Comm | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001739 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273 -415.13489 -415.13489 102.99271 53.56722 27.375443 228.03548 -415.13489 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273 -415.13489 -415.13489 102.99271 53.56722 27.375443 228.03548 -415.13489 0 274 -415.13489 -415.13489 102.99271 53.56722 27.375443 228.03548 -415.13489 0 Loop time of 0.0169618 on 1 procs for 1 steps with 116 atoms 117.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134886198 -415.134886198 -415.134886198 Force two-norm initial, final = 0.322212 0.322212 Force max component initial, final = 0.2751 0.2751 Final line search alpha, max atom move = 6.9333e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014516 | 0.014516 | 0.014516 | 0.0 | 85.58 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.17 Comm | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001264 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 -415.13488 -415.13488 103.46651 53.747324 27.432151 229.22005 -415.13488 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 -415.13488 -415.13488 103.46651 53.747324 27.432151 229.22005 -415.13488 0 275 -415.13488 -415.13488 103.46651 53.747324 27.432151 229.22005 -415.13488 0 Loop time of 0.0159209 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13488484 -415.13488484 -415.13488484 Force two-norm initial, final = 0.323516 0.323516 Force max component initial, final = 0.276529 0.276529 Final line search alpha, max atom move = 6.89747e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013611 | 0.013611 | 0.013611 | 0.0 | 85.49 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.85 Comm | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001102 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 -415.13488 -415.13488 103.93406 53.922453 27.48311 230.39662 -415.13488 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 -415.13488 -415.13488 103.93406 53.922453 27.48311 230.39662 -415.13488 0 276 -415.13488 -415.13488 103.93406 53.922453 27.48311 230.39662 -415.13488 0 Loop time of 0.01582 on 1 procs for 1 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134883614 -415.134883614 -415.134883614 Force two-norm initial, final = 0.324811 0.324811 Force max component initial, final = 0.277948 0.277948 Final line search alpha, max atom move = 6.86224e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013526 | 0.013526 | 0.013526 | 0.0 | 85.50 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 4.64 Comm | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.15 Other | | 0.001112 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 -415.13488 -415.13488 104.39083 54.085102 27.527698 231.55969 -415.13488 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 -415.13488 -415.13488 104.39083 54.085102 27.527698 231.55969 -415.13488 0 277 -415.13488 -415.13488 104.39083 54.085102 27.527698 231.55969 -415.13488 0 Loop time of 0.0157239 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134882519 -415.134882519 -415.134882519 Force two-norm initial, final = 0.32609 0.32609 Force max component initial, final = 0.279351 0.279351 Final line search alpha, max atom move = 6.82778e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013413 | 0.013413 | 0.013413 | 0.0 | 85.30 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 4.57 Comm | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001142 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -415.13488 -415.13488 104.83825 54.236196 27.567788 232.71076 -415.13488 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -415.13488 -415.13488 104.83825 54.236196 27.567788 232.71076 -415.13488 0 278 -415.13488 -415.13488 104.83825 54.236196 27.567788 232.71076 -415.13488 0 Loop time of 0.0158372 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134881556 -415.134881556 -415.134881556 Force two-norm initial, final = 0.327354 0.327354 Force max component initial, final = 0.28074 0.28074 Final line search alpha, max atom move = 6.794e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013518 | 0.013518 | 0.013518 | 0.0 | 85.36 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 4.71 Comm | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001126 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 -415.13488 -415.13488 105.27752 54.376931 27.604842 233.85078 -415.13488 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 -415.13488 -415.13488 105.27752 54.376931 27.604842 233.85078 -415.13488 0 279 -415.13488 -415.13488 105.27752 54.376931 27.604842 233.85078 -415.13488 0 Loop time of 0.0170071 on 1 procs for 1 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134880723 -415.134880723 -415.134880723 Force two-norm initial, final = 0.328606 0.328606 Force max component initial, final = 0.282115 0.282115 Final line search alpha, max atom move = 6.76088e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014512 | 0.014512 | 0.014512 | 0.0 | 85.33 Neigh | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 4.64 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001237 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -415.13488 -415.13488 105.707 54.505809 27.636882 234.97831 -415.13488 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -415.13488 -415.13488 105.707 54.505809 27.636882 234.97831 -415.13488 0 280 -415.13488 -415.13488 105.707 54.505809 27.636882 234.97831 -415.13488 0 Loop time of 0.015732 on 1 procs for 1 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134880019 -415.134880019 -415.134880019 Force two-norm initial, final = 0.329842 0.329842 Force max component initial, final = 0.283476 0.283476 Final line search alpha, max atom move = 6.72844e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013432 | 0.013432 | 0.013432 | 0.0 | 85.38 Neigh | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 4.65 Comm | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001107 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -415.13488 -415.13488 106.12966 54.626041 27.666444 236.09651 -415.13488 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -415.13488 -415.13488 106.12966 54.626041 27.666444 236.09651 -415.13488 0 281 -415.13488 -415.13488 106.12966 54.626041 27.666444 236.09651 -415.13488 0 Loop time of 0.017632 on 1 procs for 1 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134879442 -415.134879442 -415.134879442 Force two-norm initial, final = 0.331068 0.331068 Force max component initial, final = 0.284825 0.284825 Final line search alpha, max atom move = 6.69657e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014661 | 0.014661 | 0.014661 | 0.0 | 83.15 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 4.09 Comm | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001299 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -415.13488 -415.13488 106.55046 54.744323 27.69526 237.21179 -415.13488 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -415.13488 -415.13488 106.55046 54.744323 27.69526 237.21179 -415.13488 0 282 -415.13488 -415.13488 106.55046 54.744323 27.69526 237.21179 -415.13488 0 Loop time of 0.02069 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.13487899 -415.13487899 -415.13487899 Force two-norm initial, final = 0.332291 0.332291 Force max component initial, final = 0.28617 0.28617 Final line search alpha, max atom move = 6.66509e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017678 | 0.017678 | 0.017678 | 0.0 | 85.44 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 3.54 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001669 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -415.13488 -415.13488 106.96969 54.86098 27.723299 238.3248 -415.13488 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -415.13488 -415.13488 106.96969 54.86098 27.723299 238.3248 -415.13488 0 283 -415.13488 -415.13488 106.96969 54.86098 27.723299 238.3248 -415.13488 0 Loop time of 0.01878 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134878663 -415.134878663 -415.134878663 Force two-norm initial, final = 0.333513 0.333513 Force max component initial, final = 0.287513 0.287513 Final line search alpha, max atom move = 6.63396e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016149 | 0.016149 | 0.016149 | 0.0 | 85.99 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 3.91 Comm | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001376 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 -415.13488 -415.13488 107.38689 54.975256 27.750548 239.43486 -415.13488 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 -415.13488 -415.13488 107.38689 54.975256 27.750548 239.43486 -415.13488 0 284 -415.13488 -415.13488 107.38689 54.975256 27.750548 239.43486 -415.13488 0 Loop time of 0.01635 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134878458 -415.134878458 -415.134878458 Force two-norm initial, final = 0.334731 0.334731 Force max component initial, final = 0.288852 0.288852 Final line search alpha, max atom move = 6.60321e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014029 | 0.014029 | 0.014029 | 0.0 | 85.80 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.50 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.00113 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 -415.13488 -415.13488 107.80709 55.094943 27.777026 240.5493 -415.13488 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 -415.13488 -415.13488 107.80709 55.094943 27.777026 240.5493 -415.13488 0 285 -415.13488 -415.13488 107.80709 55.094943 27.777026 240.5493 -415.13488 0 Loop time of 0.01881 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134878373 -415.134878373 -415.134878373 Force two-norm initial, final = 0.335957 0.335957 Force max component initial, final = 0.290196 0.290196 Final line search alpha, max atom move = 6.57261e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016094 | 0.016094 | 0.016094 | 0.0 | 85.56 Neigh | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 4.02 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001449 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -415.13488 -415.13488 108.2287 55.218007 27.801495 241.66659 -415.13488 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -415.13488 -415.13488 108.2287 55.218007 27.801495 241.66659 -415.13488 0 286 -415.13488 -415.13488 108.2287 55.218007 27.801495 241.66659 -415.13488 0 Loop time of 0.0159819 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134878409 -415.134878409 -415.134878409 Force two-norm initial, final = 0.337187 0.337187 Force max component initial, final = 0.291544 0.291544 Final line search alpha, max atom move = 6.54223e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013708 | 0.013708 | 0.013708 | 0.0 | 85.77 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 4.53 Comm | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001101 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -415.13488 -415.13488 108.01788 55.156218 27.789676 241.10774 -415.13488 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -415.13488 -415.13488 108.01788 55.156218 27.789676 241.10774 -415.13488 0 287 -415.13488 -415.13488 108.01788 55.156218 27.789676 241.10774 -415.13488 0 Loop time of 0.0189819 on 1 procs for 1 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134878376 -415.134878376 -415.134878376 Force two-norm initial, final = 0.336572 0.336572 Force max component initial, final = 0.29087 0.29087 Final line search alpha, max atom move = 6.55739e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016358 | 0.016358 | 0.016358 | 0.0 | 86.18 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 4.08 Comm | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001356 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -415.13488 -415.13488 107.80709 55.094943 27.777026 240.5493 -415.13488 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -415.13488 -415.13488 107.80709 55.094943 27.777026 240.5493 -415.13488 0 288 -415.13488 -415.13488 107.80709 55.094943 27.777026 240.5493 -415.13488 0 Loop time of 0.017997 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.134878373 -415.134878373 -415.134878373 Force two-norm initial, final = 0.335957 0.335957 Force max component initial, final = 0.290196 0.290196 Final line search alpha, max atom move = 6.57261e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015261 | 0.015261 | 0.015261 | 0.0 | 84.80 Neigh | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 5.09 Comm | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001293 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 0 0) to (4.96044 2.86391 135.626) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61392 5.72782 7.01512 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -414.67824 -414.67824 1832.298 632.44039 632.44039 4232.0133 -414.67824 0 21 -415.02004 -415.02004 -20.067074 33.541932 33.541932 -127.28509 -415.02004 0 Loop time of 0.0451491 on 1 procs for 21 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -414.67823677 -415.020044122 -415.020044122 Force two-norm initial, final = 5.63251 0.324284 Force max component initial, final = 5.0893 0.152793 Final line search alpha, max atom move = 6.24163e-08 9.53674e-09 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03033 | 0.03033 | 0.03033 | 0.0 | 67.18 Neigh | 0.0097504 | 0.0097504 | 0.0097504 | 0.0 | 21.60 Comm | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003373 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15518 ave 15518 max 15518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15518 Ave neighs/atom = 133.776 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -415.06239 -415.06239 -936.87359 -658.84829 -634.69257 -1517.0799 -415.06239 0 51 -415.24385 -415.24385 44.989836 37.631792 34.82755 62.510166 -415.24385 0 Loop time of 0.056886 on 1 procs for 30 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.062390607 -415.243851148 -415.243851148 Force two-norm initial, final = 2.39459 0.18577 Force max component initial, final = 1.83091 0.0754876 Final line search alpha, max atom move = 2.5267e-07 1.90735e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034983 | 0.034983 | 0.034983 | 0.0 | 61.50 Neigh | 0.016323 | 0.016323 | 0.016323 | 0.0 | 28.69 Comm | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003352 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -415.15623 -415.15623 1205.2324 212.19838 209.86994 3193.6288 -415.15623 0 100 -415.21028 -415.21028 32.376174 20.104977 39.335499 37.688046 -415.21028 0 Loop time of 0.075062 on 1 procs for 49 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.156228831 -415.210280221 -415.210280221 Force two-norm initial, final = 3.88536 0.0877165 Force max component initial, final = 3.84396 0.0474748 Final line search alpha, max atom move = 9.44911e-07 4.48594e-08 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055218 | 0.055218 | 0.055218 | 0.0 | 73.56 Neigh | 0.011959 | 0.011959 | 0.011959 | 0.0 | 15.93 Comm | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.07 Other | | 0.005398 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -415.08726 -415.08726 1068.8797 764.47501 928.39389 1513.7701 -415.08726 0 198 -415.12804 -415.12804 18.275081 -28.617355 -12.518156 95.960754 -415.12804 0 Loop time of 0.143838 on 1 procs for 98 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.08726298 -415.128036431 -415.128036431 Force two-norm initial, final = 2.37581 0.12715 Force max component initial, final = 1.82495 0.115709 Final line search alpha, max atom move = 6.77076e-07 7.8344e-08 Iterations, force evaluations = 98 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085407 | 0.085407 | 0.085407 | 0.0 | 59.38 Neigh | 0.044391 | 0.044391 | 0.044391 | 0.0 | 30.86 Comm | 0.0056372 | 0.0056372 | 0.0056372 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.07 Other | | 0.008301 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 106 Dangerous builds = 79 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 -415.12798 -415.12798 18.984505 -28.619262 -12.681679 98.254456 -415.12798 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 -415.12798 -415.12798 18.984505 -28.619262 -12.681679 98.254456 -415.12798 0 199 -415.12798 -415.12798 18.984505 -28.619262 -12.681679 98.254456 -415.12798 0 Loop time of 0.0149982 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12797514 -415.12797514 -415.12797514 Force two-norm initial, final = 0.129896 0.129896 Force max component initial, final = 0.11865 0.11865 Final line search alpha, max atom move = 6.43017e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012465 | 0.012465 | 0.012465 | 0.0 | 83.11 Neigh | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 6.21 Comm | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001144 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -415.12794 -415.12794 19.83824 -28.177403 -12.741966 100.43409 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -415.12794 -415.12794 19.83824 -28.177403 -12.741966 100.43409 -415.12794 0 200 -415.12794 -415.12794 19.83824 -28.177403 -12.741966 100.43409 -415.12794 0 Loop time of 0.0200331 on 1 procs for 1 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127941767 -415.127941767 -415.127941767 Force two-norm initial, final = 0.132231 0.132231 Force max component initial, final = 0.121282 0.121282 Final line search alpha, max atom move = 6.29062e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01666 | 0.01666 | 0.01666 | 0.0 | 83.16 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 5.39 Comm | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001672 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 201 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 Loop time of 0.0166571 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127937167 -415.127937167 -415.127937167 Force two-norm initial, final = 0.134139 0.134139 Force max component initial, final = 0.123113 0.123113 Final line search alpha, max atom move = 6.19707e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013754 | 0.013754 | 0.013754 | 0.0 | 82.57 Neigh | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 6.23 Comm | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.00137 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -415.12796 -415.12796 20.489755 -27.648087 -14.526671 103.64402 -415.12796 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -415.12796 -415.12796 20.489755 -27.648087 -14.526671 103.64402 -415.12796 0 202 -415.12796 -415.12796 20.489755 -27.648087 -14.526671 103.64402 -415.12796 0 Loop time of 0.014045 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127960264 -415.127960264 -415.127960264 Force two-norm initial, final = 0.136059 0.136059 Force max component initial, final = 0.125158 0.125158 Final line search alpha, max atom move = 6.09579e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011849 | 0.011849 | 0.011849 | 0.0 | 84.36 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 5.48 Comm | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001025 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -415.12795 -415.12795 20.255177 -27.956911 -14.115326 102.83777 -415.12795 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -415.12795 -415.12795 20.255177 -27.956911 -14.115326 102.83777 -415.12795 0 203 -415.12795 -415.12795 20.255177 -27.956911 -14.115326 102.83777 -415.12795 0 Loop time of 0.014786 on 1 procs for 1 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127945091 -415.127945091 -415.127945091 Force two-norm initial, final = 0.135145 0.135145 Force max component initial, final = 0.124185 0.124185 Final line search alpha, max atom move = 6.14358e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012568 | 0.012568 | 0.012568 | 0.0 | 85.00 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.98 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001054 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 204 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 Loop time of 0.016526 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127937167 -415.127937167 -415.127937167 Force two-norm initial, final = 0.134139 0.134139 Force max component initial, final = 0.123113 0.123113 Final line search alpha, max atom move = 6.19707e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014013 | 0.014013 | 0.014013 | 0.0 | 84.79 Neigh | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 4.36 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.00129 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 205 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 Loop time of 0.0137711 on 1 procs for 1 steps with 116 atoms 116.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935972 -415.127935972 -415.127935972 Force two-norm initial, final = 0.133141 0.133141 Force max component initial, final = 0.122134 0.122134 Final line search alpha, max atom move = 6.24676e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011542 | 0.011542 | 0.011542 | 0.0 | 83.81 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 5.81 Comm | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.001033 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -415.12794 -415.12794 19.83824 -28.177403 -12.741966 100.43409 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -415.12794 -415.12794 19.83824 -28.177403 -12.741966 100.43409 -415.12794 0 206 -415.12794 -415.12794 19.83824 -28.177403 -12.741966 100.43409 -415.12794 0 Loop time of 0.0155699 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127941767 -415.127941767 -415.127941767 Force two-norm initial, final = 0.132231 0.132231 Force max component initial, final = 0.121282 0.121282 Final line search alpha, max atom move = 6.29062e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013211 | 0.013211 | 0.013211 | 0.0 | 84.85 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 4.58 Comm | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001203 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -415.12794 -415.12794 19.890761 -28.194198 -12.951446 100.81793 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -415.12794 -415.12794 19.890761 -28.194198 -12.951446 100.81793 -415.12794 0 207 -415.12794 -415.12794 19.890761 -28.194198 -12.951446 100.81793 -415.12794 0 Loop time of 0.015651 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127937985 -415.127937985 -415.127937985 Force two-norm initial, final = 0.132708 0.132708 Force max component initial, final = 0.121746 0.121746 Final line search alpha, max atom move = 6.26667e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012844 | 0.012844 | 0.012844 | 0.0 | 82.07 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 6.96 Comm | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001251 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 208 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 Loop time of 0.0166349 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935972 -415.127935972 -415.127935972 Force two-norm initial, final = 0.133141 0.133141 Force max component initial, final = 0.122134 0.122134 Final line search alpha, max atom move = 6.24676e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014167 | 0.014167 | 0.014167 | 0.0 | 85.16 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.30 Comm | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001259 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 209 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 Loop time of 0.0140791 on 1 procs for 1 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935722 -415.127935722 -415.127935722 Force two-norm initial, final = 0.133614 0.133614 Force max component initial, final = 0.12258 0.12258 Final line search alpha, max atom move = 6.22402e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01183 | 0.01183 | 0.01183 | 0.0 | 84.03 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 5.77 Comm | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001019 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 210 -415.12794 -415.12794 19.99334 -28.192414 -13.777774 101.95021 -415.12794 0 Loop time of 0.0135541 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127937167 -415.127937167 -415.127937167 Force two-norm initial, final = 0.134139 0.134139 Force max component initial, final = 0.123113 0.123113 Final line search alpha, max atom move = 6.19707e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011477 | 0.011477 | 0.011477 | 0.0 | 84.67 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 5.19 Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.0009868 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -415.12794 -415.12794 19.948024 -28.233199 -13.650346 101.72762 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -415.12794 -415.12794 19.948024 -28.233199 -13.650346 101.72762 -415.12794 0 211 -415.12794 -415.12794 19.948024 -28.233199 -13.650346 101.72762 -415.12794 0 Loop time of 0.019213 on 1 procs for 1 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127936237 -415.127936237 -415.127936237 Force two-norm initial, final = 0.133876 0.133876 Force max component initial, final = 0.122844 0.122844 Final line search alpha, max atom move = 6.21063e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015917 | 0.015917 | 0.015917 | 0.0 | 82.85 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 5.60 Comm | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001656 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 212 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 Loop time of 0.0150061 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935722 -415.127935722 -415.127935722 Force two-norm initial, final = 0.133614 0.133614 Force max component initial, final = 0.12258 0.12258 Final line search alpha, max atom move = 6.22402e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012658 | 0.012658 | 0.012658 | 0.0 | 84.35 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.95 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.15 Other | | 0.001168 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 213 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 Loop time of 0.0145941 on 1 procs for 1 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12793563 -415.12793563 -415.12793563 Force two-norm initial, final = 0.133369 0.133369 Force max component initial, final = 0.122344 0.122344 Final line search alpha, max atom move = 6.23604e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011615 | 0.011615 | 0.011615 | 0.0 | 79.58 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 4.93 Comm | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001867 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 214 -415.12794 -415.12794 19.883864 -28.259417 -13.228176 101.13918 -415.12794 0 Loop time of 0.014852 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935972 -415.127935972 -415.127935972 Force two-norm initial, final = 0.133141 0.133141 Force max component initial, final = 0.122134 0.122134 Final line search alpha, max atom move = 6.24676e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012534 | 0.012534 | 0.012534 | 0.0 | 84.39 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 5.00 Comm | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.16 Other | | 0.001144 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -415.12794 -415.12794 19.884688 -28.269065 -13.300859 101.22399 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -415.12794 -415.12794 19.884688 -28.269065 -13.300859 101.22399 -415.12794 0 215 -415.12794 -415.12794 19.884688 -28.269065 -13.300859 101.22399 -415.12794 0 Loop time of 0.0153651 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935746 -415.127935746 -415.127935746 Force two-norm initial, final = 0.133253 0.133253 Force max component initial, final = 0.122236 0.122236 Final line search alpha, max atom move = 6.24153e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012881 | 0.012881 | 0.012881 | 0.0 | 83.83 Neigh | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 5.78 Comm | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001135 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 216 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 Loop time of 0.0156589 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12793563 -415.12793563 -415.12793563 Force two-norm initial, final = 0.133369 0.133369 Force max component initial, final = 0.122344 0.122344 Final line search alpha, max atom move = 6.23604e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013211 | 0.013211 | 0.013211 | 0.0 | 84.37 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.51 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.06 Other | | 0.001288 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -415.12794 -415.12794 19.895718 -28.273332 -13.446517 101.407 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -415.12794 -415.12794 19.895718 -28.273332 -13.446517 101.407 -415.12794 0 217 -415.12794 -415.12794 19.895718 -28.273332 -13.446517 101.407 -415.12794 0 Loop time of 0.014014 on 1 procs for 1 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935622 -415.127935622 -415.127935622 Force two-norm initial, final = 0.133488 0.133488 Force max component initial, final = 0.122457 0.122457 Final line search alpha, max atom move = 6.23027e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011877 | 0.011877 | 0.011877 | 0.0 | 84.75 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 5.13 Comm | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001027 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 218 -415.12794 -415.12794 19.908907 -28.265568 -13.516502 101.50879 -415.12794 0 Loop time of 0.0136559 on 1 procs for 1 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935722 -415.127935722 -415.127935722 Force two-norm initial, final = 0.133614 0.133614 Force max component initial, final = 0.12258 0.12258 Final line search alpha, max atom move = 6.22402e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011522 | 0.011522 | 0.011522 | 0.0 | 84.37 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 5.55 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.0009749 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -415.12794 -415.12794 19.901578 -28.270345 -13.481872 101.45695 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -415.12794 -415.12794 19.901578 -28.270345 -13.481872 101.45695 -415.12794 0 219 -415.12794 -415.12794 19.901578 -28.270345 -13.481872 101.45695 -415.12794 0 Loop time of 0.0140622 on 1 procs for 1 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935659 -415.127935659 -415.127935659 Force two-norm initial, final = 0.13355 0.13355 Force max component initial, final = 0.122517 0.122517 Final line search alpha, max atom move = 6.2272e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011981 | 0.011981 | 0.011981 | 0.0 | 85.20 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 5.11 Comm | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.0009656 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -415.12794 -415.12794 19.895718 -28.273332 -13.446517 101.407 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -415.12794 -415.12794 19.895718 -28.273332 -13.446517 101.407 -415.12794 0 220 -415.12794 -415.12794 19.895718 -28.273332 -13.446517 101.407 -415.12794 0 Loop time of 0.016211 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935622 -415.127935622 -415.127935622 Force two-norm initial, final = 0.133488 0.133488 Force max component initial, final = 0.122457 0.122457 Final line search alpha, max atom move = 6.23027e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013686 | 0.013686 | 0.013686 | 0.0 | 84.43 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 5.02 Comm | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001245 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -415.12794 -415.12794 19.891346 -28.274514 -13.410432 101.35898 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -415.12794 -415.12794 19.891346 -28.274514 -13.410432 101.35898 -415.12794 0 221 -415.12794 -415.12794 19.891346 -28.274514 -13.410432 101.35898 -415.12794 0 Loop time of 0.017889 on 1 procs for 1 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935612 -415.127935612 -415.127935612 Force two-norm initial, final = 0.133428 0.133428 Force max component initial, final = 0.122399 0.122399 Final line search alpha, max atom move = 6.23322e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014739 | 0.014739 | 0.014739 | 0.0 | 82.39 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 6.32 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001458 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 222 -415.12794 -415.12794 19.888604 -28.273757 -13.373589 101.31316 -415.12794 0 Loop time of 0.0136349 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.12793563 -415.12793563 -415.12793563 Force two-norm initial, final = 0.133369 0.133369 Force max component initial, final = 0.122344 0.122344 Final line search alpha, max atom move = 6.23604e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011564 | 0.011564 | 0.011564 | 0.0 | 84.81 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 5.03 Comm | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.0009766 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -415.12794 -415.12794 19.889803 -28.274363 -13.392099 101.33587 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -415.12794 -415.12794 19.889803 -28.274363 -13.392099 101.33587 -415.12794 0 223 -415.12794 -415.12794 19.889803 -28.274363 -13.392099 101.33587 -415.12794 0 Loop time of 0.0149879 on 1 procs for 1 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935618 -415.127935618 -415.127935618 Force two-norm initial, final = 0.133398 0.133398 Force max component initial, final = 0.122371 0.122371 Final line search alpha, max atom move = 6.23464e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012659 | 0.012659 | 0.012659 | 0.0 | 84.46 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.96 Comm | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001165 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -415.12794 -415.12794 19.891346 -28.274514 -13.410432 101.35898 -415.12794 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -415.12794 -415.12794 19.891346 -28.274514 -13.410432 101.35898 -415.12794 0 224 -415.12794 -415.12794 19.891346 -28.274514 -13.410432 101.35898 -415.12794 0 Loop time of 0.0146949 on 1 procs for 1 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935612 -415.127935612 -415.127935612 Force two-norm initial, final = 0.133428 0.133428 Force max component initial, final = 0.122399 0.122399 Final line search alpha, max atom move = 6.23322e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012014 | 0.012014 | 0.012014 | 0.0 | 81.76 Neigh | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 8.10 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001064 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -415.12794 -415.12794 19.89334 -28.274154 -13.428567 101.38274 -415.12794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -415.12794 -415.12794 19.89334 -28.274154 -13.428567 101.38274 -415.12794 0 225 -415.12794 -415.12794 19.89334 -28.274154 -13.428567 101.38274 -415.12794 0 Loop time of 0.0173321 on 1 procs for 1 steps with 116 atoms 115.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -415.127935614 -415.127935614 -415.127935614 Force two-norm initial, final = 0.133458 0.133458 Force max component initial, final = 0.122428 0.122428 Final line search alpha, max atom move = 6.23176e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014617 | 0.014617 | 0.014617 | 0.0 | 84.34 Neigh | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 4.10 Comm | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001463 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:00 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************